Crystallography Open Database

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1503670 CIFC9 H12 N4 SP -17.3747; 7.4532; 9.6324
97.192; 109.63; 95.02
489.97Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.
Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.
Journal of medicinal chemistry, 2009, 52, 5032-5043
1505034 CIFC9 H17 N O4P 1 21 17.1718; 6.9079; 10.864
90; 107.338; 90
513.77Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.
Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.
Journal of medicinal chemistry, 2007, 50, 5519-5523
1566550 CIFC12 H16 N2 O2P -17.7366; 7.9072; 10.7395
99.872; 102.594; 113.64
562.21Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.
Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.
Journal of medicinal chemistry, 2022, 65, 2238-2261
1502665 CIFC16 H38 Cl2 N6 O2 PtP -17.336; 8.228; 10.622
83.82; 103.76; 103.21
605.3Marzano, Cristina; Mazzega Sbovata, Silvia; Gandin, Valentina; Colavito, Davide; Del Giudice, Elda; Michelin, Rino A.; Venzo, Alfonso; Seraglia, Roberta; Benetollo, Franco; Schiavon, Mariano; Bertani, Roberta
A new class of antitumor trans-amine-amidine-Pt(II) cationic complexes: influence of chemical structure and solvent on in vitro and in vivo tumor cell proliferation.
Journal of medicinal chemistry, 2010, 53, 6210-6227
1505018 CIFC9 H11 Cl2 Cu N5 SP -18.649; 9.313; 9.371
68.69; 71.86; 79.27
666Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano
Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.
Journal of medicinal chemistry, 2007, 50, 1916-1924
1505032 CIFC30 H48 N2 O3P 16.135; 6.77; 17.17
92.3; 97.87; 99.35
695.6Sauvaître, Thibault; Barlier, Mireille; Herlem, Denyse; Gresh, Nohad; Chiaroni, Angèle; Guenard, Daniel; Guillou, Catherine
New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series.
Journal of medicinal chemistry, 2007, 50, 5311-5323
1508520 CIFC7 H17 Cl2 F3 N2 O4 PtP -16.1836; 8.0658; 15.5374
102.217; 92.75; 108.655
711.98Pichler, Verena; Heffeter, Petra; Valiahdi, Seied M.; Kowol, Christian R.; Egger, Alexander; Berger, Walter; Jakupec, Michael A.; Galanski, Markus; Keppler, Bernhard K.
Unsymmetric Mono- and Dinuclear Platinum(IV) Complexes Featuring an Ethylene Glycol Moiety: Synthesis, Characterization, and Biological Activity.
Journal of medicinal chemistry, 2012, 55, 11052-11061
1552489 CIFC26 H30 F3 N7 O9P 15.0591; 10.9615; 13.2
103.037; 90.846; 90.3108
713.03Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.
High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).
Journal of medicinal chemistry, 2019
1561876 CIFC13 H11 Cl Cu N4 S2P -18.6462; 9.7989; 10.1011
68.887; 71.065; 82.137
755Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin
Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.
Journal of medicinal chemistry, 2021
1503664 CIFC17 H26 N2 O2P 1 21 16.6457; 10.369; 11.3174
90; 92.645; 90
779.04Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.
Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.
Journal of medicinal chemistry, 2009, 52, 3591-3595
1502659 CIFC17 H18 N4 O2 SP -18.187; 10.274; 11.169
116.031; 92.445; 108.955
779.2Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.
(3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.
Journal of medicinal chemistry, 2010, 53, 5186-5196
1561877 CIFC26 H22 Cu2 N10 O6 S4P -17.9731; 9.8264; 10.9176
76.501; 85.908; 73.399
797.05Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin
Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.
Journal of medicinal chemistry, 2021
1529317 CIFC16 H14 I N5P 1 21 18.499; 8.394; 11.73
90; 104.19; 90
811.292Scheuermann, Thomas H.; Stroud, Daniel; Sleet, Christopher E.; Bayeh, Liela; Shokri, Cameron; Wang, Hanzhi; Caldwell, Charles G.; Longgood, Jamie; MacMillan, John B.; Bruick, Richard K.; Gardner, Kevin H.; Tambar, Uttam K.
Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.
Journal of medicinal chemistry, 2015, 58, 5930-5941
1566546 CIFC32 H39 Cl3 Cu N8 O3P 17.2313; 9.2604; 14.1201
78.16; 77.214; 70.423
859.9Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.
Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.
Journal of medicinal chemistry, 2022, 65, 2238-2261
1553267 CIFC12 H22 Cl Cu N5 O4 SP -19.2626; 9.5087; 11.0617
89.565; 76.519; 67.742
873.29Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
Journal of medicinal chemistry, 2019, 62, 512-530
1505035 CIFC10 H4 O2 S2P 1 21/c 18.96; 14.8156; 6.7569
90; 102.962; 90
874.11Hyatt, Janice L.; Wadkins, Randy M.; Tsurkan, Lyudmila; Hicks, Latorya D.; Hatfield, M. Jason; Edwards, Carol C.; Ross, 2nd, Charles R; Cantalupo, Stephanie A.; Crundwell, Guy; Danks, Mary K.; Guy, R. Kip; Potter, Philip M.
Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1.
Journal of medicinal chemistry, 2007, 50, 5727-5734
1553279 CIFC9 H7 Cl N4P 1 21/n 18.2465; 6.6263; 16.392
90; 97.969; 90
887.07Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal
Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.
Journal of medicinal chemistry, 2018, 61, 9347-9359
1508820 CIFC12 H22 Cl2 N2 O8 PtP -18.2185; 10.0375; 12.4165
67.002; 71.136; 84.577
891.63Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K.
Theoretical Investigations and Density Functional Theory Based Quantitative Structure-Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes.
Journal of medicinal chemistry, 2013, 56, 330-344
1542365 CIFC22 H17 F O3 SP -15.7185; 11.8378; 13.7061
79.111; 86.121; 80.29
897.45Xiong, Rui; Patel, Hitisha K.; Gutgesell, Lauren M.; Zhao, Jiong; Delgado-Rivera, Loruhama; Pham, Thao N. D.; Zhao, Huiping; Carlson, Kathryn; Martin, Teresa; Katzenellenbogen, John A.; Moore, Terry W.; Tonetti, Debra A.; Thatcher, Gregory R. J.
Selective Human Estrogen Receptor Partial Agonists (ShERPAs) for Tamoxifen-Resistant Breast Cancer.
Journal of medicinal chemistry, 2016, 59, 219-237
1502674 CIFC19 H28 N4 O3P -17.3381; 10.1087; 13.655
74.375; 75.612; 70.157
903.66Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin
Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.
Journal of medicinal chemistry, 2010, 53, 2324-2328
1552566 CIFC17 H17 Cl F3 N5 SP -16.853; 9.4417; 14.5253
95.002; 90.639; 104.895
904.26Ogasawara, Daisuke; Ichu, Taka-Aki; Jing, Hui; Hulce, Jonathan J.; Reed, Alex; Ulanovskaya, Olesya A.; Cravatt, Benjamin F.
Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12).
Journal of medicinal chemistry, 2019, 62, 1643-1656
1503668 CIFC21 H24 O6P 1 21 19.7642; 8.0842; 11.694
90; 98.007; 90
914.1Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao
Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.
Journal of medicinal chemistry, 2009, 52, 5115-5123
1506354 CIFC9 H8 I N O2P 1 21/c 14.1515; 16.0162; 14.1406
90; 97.411; 90
932.37Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark
Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.
Journal of medicinal chemistry, 2005, 48, 6140-6155
1506344 CIFC19 H29 N O5P 1 21 16.866; 19.559; 7.04
90; 97.132; 90
938.1Simoni, Daniele; Rossi, Marcello; Bertolasi, Valerio; Roberti, Marinella; Pizzirani, Daniela; Rondanin, Riccardo; Baruchello, Riccardo; Invidiata, Francesco Paolo; Tolomeo, Manlio; Grimaudo, Stefania; Merighi, Stefania; Varani, Katia; Gessi, Stefania; Borea, Pier Andrea; Marino, Silvia; Cavallini, Sabrina; Bianchi, Clementina; Siniscalchi, Anna
Synthesis and pharmacology of 6-substituted benztropines: discovery of novel dopamine uptake inhibitors possessing low binding affinity to the dopamine transporter.
Journal of medicinal chemistry, 2005, 48, 3337-3343
1508518 CIFC23 H24 Fe N2 OP -17.455; 10.3389; 13.2992
72.296; 81.3454; 78.354
952.04Patra, Malay; Ingram, Katrin; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Keiser, Jennifer; Gasser, Gilles
Ferrocenyl derivatives of the anthelmintic praziquantel: design, synthesis, and biological evaluation.
Journal of medicinal chemistry, 2012, 55, 8790-8798
1504344 CIFC19 H19 Cl2 N3 O3P -19.12; 10.251; 11.299
71.757; 74.66; 80.836
964.1Magedov, Igor V.; Manpadi, Madhuri; Ogasawara, Marcia A.; Dhawan, Adriana S.; Rogelj, Snezna; Van Slambrouck, Severine; Steelant, Wim F. A.; Evdokimov, Nikolai M.; Uglinskii, Pavel Y.; Elias, Eerik M.; Knee, Erica J.; Tongwa, Paul; Antipin, Mikhail Yu; Kornienko, Alexander
Structural simplification of bioactive natural products with multicomponent synthesis. 2. antiproliferative and antitubulin activities of pyrano[3,2-c]pyridones and pyrano[3,2-c]quinolones.
Journal of medicinal chemistry, 2008, 51, 2561-2570
1507656 CIFC9 H11 N O SeP 1 21/n 19.598; 8.166; 12.75
90; 103.19; 90
972.9Gutiérrez-Hernández, Alejandro I; López-Cortés, José G; Ortega-Alfaro, M Carmen; Ramírez-Apan, M Teresa; Cázares-Marinero, José de Jesús; Toscano, Rubén A
Ferrocenylselenoamides: synthesis, characterization and cytotoxic properties.
Journal of medicinal chemistry, 2012, 55, 4652-4663
1513077 CIFC22 H26 O7P 1 21 18.4083; 10.1331; 11.461
90; 94.736; 90
973.2Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia
Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis
Journal of Medicinal Chemistry, 2013, 56, 8814
1505030 CIFC21 H24 N2 O5P 1 21 16.6665; 5.7707; 25.533
90; 95.15; 90
978.3Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan
Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.
Journal of medicinal chemistry, 2007, 50, 3897-3905
1503663 CIFC22 H25 N3 O3P -18.3877; 8.4043; 15.1821
100.357; 103.537; 101.37
991Diaz, Philippe; Phatak, Sharangdhar S.; Xu, Jijun; Astruc-Diaz, Fanny; Cavasotto, Claudio N.; Naguib, Mohamed
6-Methoxy-N-alkyl isatin acylhydrazone derivatives as a novel series of potent selective cannabinoid receptor 2 inverse agonists: design, synthesis, and binding mode prediction.
Journal of medicinal chemistry, 2009, 52, 433-444
1505016 CIFC14 H14 Cl4 Cu2 N10P 1 21/a 18.346; 14.28; 8.376
90; 93.43; 90
996.5Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano
Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.
Journal of medicinal chemistry, 2007, 50, 1916-1924
1506353 CIFC23 H21 F4 N O4P -18.8822; 9.7444; 12.9675
76.306; 72.48; 89.873
1036.98Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark
Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.
Journal of medicinal chemistry, 2005, 48, 6140-6155
1505029 CIFC22 H27 N3 O5P 1 21 16.6883; 5.6677; 27.611
90; 95.9; 90
1041.1Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan
Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.
Journal of medicinal chemistry, 2007, 50, 3897-3905
1504346 CIFC19 H31 Cl3 N2 OP 1 21 110.3558; 6.8232; 14.7816
90; 94.469; 90
1041.29Mahaney, Paige E.; Gavrin, Lori K.; Trybulski, Eugene J.; Stack, Gary P.; Vu, T. An; Cohn, Stephen T.; Ye, Fei; Belardi, Justin K.; Santilli, Arthur A.; Sabatucci, Joseph P.; Leiter, Jennifer; Johnston, Grace H.; Bray, Jenifer A.; Burroughs, Kevin D.; Cosmi, Scott A.; Leventhal, Liza; Koury, Elizabeth J.; Zhang, Yingru; Mugford, Cheryl A.; Ho, Douglas M.; Rosenzweig-Lipson, Sharon J; Platt, Brian; Smith, Valerie A.; Deecher, Darlene C.
Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
Journal of medicinal chemistry, 2008, 51, 4038-4049
1505683 CIFC18 H28 Cl2 N4 O RuP -17.8903; 9.5995; 14.1039
78.964; 87.859; 86.905
1046.59Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.
Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.
Journal of medicinal chemistry, 2006, 49, 5552-5561
1545902 CIFC23 H27 N O4P 1 21 110.0156; 6.613; 15.9543
90; 91.121; 90
1056.5Zhang, Chen; Li, Fangqiong; Yu, Yan; Huang, Anbang; He, Ping; Lei, Ming; Wang, Jianmin; Huang, Longbin; Liu, Zhenhong; Liu, Jianyu; Wei, Yonggang
Design, Synthesis, and Evaluation of a Series of Novel Benzocyclobutene Derivatives as General Anesthetics.
Journal of medicinal chemistry, 2017
1553278 CIFC9 H7 Cl N6P 21 21 215.436; 9.003; 21.664
90; 90; 90
1060.2Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal
Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.
Journal of medicinal chemistry, 2018, 61, 9347-9359
1553255 CIFC12 H11 N O3P 21 21 216.917; 8.4769; 18.1729
90; 90; 90
1065.56Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao
Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.
Journal of medicinal chemistry, 2018, 61, 4608-4627
1553264 CIFC26 H23 N3 O3P -17.738; 10.534; 14.044
70.163; 86.367; 81.901
1065.9Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie
Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.
Journal of medicinal chemistry, 2018, 61, 10488-10501
1545900 CIFC25 H31 N O2P 1 21 15.4583; 10.396; 19.0896
90; 98.026; 90
1072.62Qin, Linlin; Ren, Lei; Wan, Songlin; Liu, Guoliang; Luo, Xinfeng; Liu, Zhenhong; Li, Fangqiong; Yu, Yan; Liu, Jianyu; Wei, Yonggang
Design, Synthesis, and Evaluation of Novel 2,6-Disubstituted Phenol Derivatives as General Anesthetics.
Journal of medicinal chemistry, 2017, 60, 3606-3617
1553256 CIFC26 H20 F N5 O2P -17.7758; 10.3458; 14.6505
71.053; 75.006; 80.624
1072.75Zhao, Yujun; Zhou, Bing; Bai, Longchuan; Liu, Liu; Yang, Chao-Yie; Meagher, Jennifer L.; Stuckey, Jeanne A.; McEachern, Donna; Przybranowski, Sally; Wang, Mi; Ran, Xu; Aguilar, Angelo; Hu, Yang; Kampf, Jeff W.; Li, Xiaoqin; Zhao, Ting; Li, Siwei; Wen, Bo; Sun, Duxin; Wang, Shaomeng
Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
Journal of medicinal chemistry, 2018, 61, 6110-6120
1564802 CIFC23 H29 Cl O5P 16.1316; 11.209; 16.0507
90.884; 100.853; 93.813
1080.58Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong
Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.
Journal of medicinal chemistry, 2021, 64, 13918-13932
1561377 CIFC23 H28 F N5 O2P -19.8391; 11.1859; 11.8823
72.632; 89.776; 64.843
1118.23Huestis, Malcolm P.; Dela Cruz, Darlene; DiPasquale, Antonio G.; Durk, Matthew R.; Eigenbrot, Charles; Gibbons, Paul; Gobbi, Alberto; Hunsaker, Thomas L.; La, Hank; Leung, Dennis H.; Liu, Wendy; Malek, Shiva; Merchant, Mark; Moffat, John G.; Muli, Christine S.; Orr, Christine J.; Parr, Brendan T.; Shanahan, Frances; Sneeringer, Christopher J.; Wang, Weiru; Yen, Ivana; Yin, Jianping; Siu, Michael; Rudolph, Joachim
Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
Journal of medicinal chemistry, 2021
1552562 CIFC10 H12 F2 N2 O5P 21 21 215.8735; 13.5166; 14.1374
90; 90; 90
1122.36Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin
Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.
Journal of medicinal chemistry, 2019, 62, 6346-6362
1542627 CIFC23 H25 N2 O6 ReP -19.569; 9.937; 12.748
89.068; 68.454; 84.701
1122.4Li, Dan; Chen, Yuanyuan; Wang, Xia; Deuther-Conrad, Winnie; Chen, Xin; Jia, Bing; Dong, Chengyan; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei
(99m)Tc-Cyclopentadienyl Tricarbonyl Chelate-Labeled Compounds as Selective Sigma-2 Receptor Ligands for Tumor Imaging.
Journal of medicinal chemistry, 2016, 59, 934-946
1505680 CIFC23 H30 O7P 1 21 18.8996; 12.0769; 10.5206
90; 90.695; 90
1130.67Luo, Weiming; Yu, Qian-Sheng; Kulkarni, Santosh S.; Parrish, Damon A.; Holloway, Harold W.; Tweedie, David; Shafferman, Avigdor; Lahiri, Debomoy K.; Brossi, Arnold; Greig, Nigel H.
Inhibition of human acetyl- and butyrylcholinesterase by novel carbamates of (-)- and (+)-tetrahydrofurobenzofuran and methanobenzodioxepine.
Journal of medicinal chemistry, 2006, 49, 2174-2185
1503671 CIFC16 H22 Ga N11 O4 S2P -19.3441; 9.7491; 12.9501
102.437; 95.239; 96.569
1136.26Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.
Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.
Journal of medicinal chemistry, 2009, 52, 5032-5043
1505027 CIFC22 H29 N O6P 1 21 114.443; 5.797; 15.243
90; 115.4; 90
1152.9Saquib, Mohammad; Gupta, Manish K.; Sagar, Ram; Prabhakar, Yenamandra S.; Shaw, Arun K.; Kumar, Rishi; Maulik, Prakas R.; Gaikwad, Anil N.; Sinha, Sudhir; Srivastava, Anil K.; Chaturvedi, Vinita; Srivastava, Ranjana; Srivastava, Brahm S.
C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: synthesis, biological evaluation, and QSAR study.
Journal of medicinal chemistry, 2007, 50, 2942-2950
1559416 CIFC13 H18 O2P 1 21/c 114.465; 7.815; 10.435
90; 99.66; 90
1162.9Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens
Sila-Ibuprofen.
Journal of medicinal chemistry, 2020
1552558 CIFC27 H29 N5 O3P 18.6537; 8.8678; 16.7811
77.756; 82.545; 68.655
1170.2Guo, Yunhang; Liu, Ye; Hu, Nan; Yu, Desheng; Zhou, Changyou; Shi, Gongyin; Zhang, Bo; Wei, Min; Liu, Junhua; Luo, Lusong; Tang, Zhiyu; Song, Huipeng; Guo, Yin; Liu, Xuesong; Su, Dan; Zhang, Shuo; Song, Xiaomin; Zhou, Xing; Hong, Yuan; Chen, Shuaishuai; Cheng, Zhenzhen; Young, Steve; Wei, Qiang; Wang, Haisheng; Wang, Qiuwen; Lv, Lei; Wang, Fan; Xu, Haipeng; Sun, Hanzi; Xing, Haimei; Li, Na; Zhang, Wei; Wang, Zhongbo; Liu, Guodong; Sun, Zhijian; Zhou, Dongping; Li, Wei; Liu, Libin; Wang, Lai; Wang, Zhiwei
Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
Journal of medicinal chemistry, 2019, 62, 7923-7940
1506358 CIFC20 H24 Cl2 N2 O9 PtP -18.9038; 12.4327; 12.8543
62.59; 82.906; 72.039
1201.4Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.
Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.
Journal of medicinal chemistry, 2005, 48, 8060-8069
1516003 CIFC10 H17 N5 O6P 21 21 217.1785; 10.0813; 17.096
90; 90; 90
1237.2Clinch, Keith; Watt, Derek K.; Dixon, Rachel A.; Baars, Sylvia M.; Gainsford, Graeme J.; Tiwari, Ashish; Schwarz, Günter; Saotome, Yas; Storek, Michael; Belaidi, Abdel A.; Santamaria-Araujo, Jose A
Synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway.
Journal of medicinal chemistry, 2013, 56, 1730-1738
1558317 CIFC20 H20 F8 N4 O5 SP 1 21 16.12766; 20.247; 10.0261
90; 94.623; 90
1239.86Zhang, Chen; Ye, Fei; Wang, Jianmin; He, Ping; Lei, Ming; Huang, Longbin; Huang, Anbang; Tang, Pingming; Lin, Hongjun; Liao, Yuting; Liang, Yong; Ni, Jia; Yan, Pangke
Design, Synthesis, and Evaluation of a Series of Novel Super Long-Acting DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Journal of medicinal chemistry, 2020
1516883 CIFC14 H13 I O2P n a 216.1079; 7.2239; 28.327
90; 90; 90
1249.9Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli
Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.
Journal of medicinal chemistry, 2014, 57, 6030-6042
1559415 CIFC12 H18 O2 SiP 1 21/c 114.814; 7.972; 10.798
90; 100.7; 90
1253Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens
Sila-Ibuprofen.
Journal of medicinal chemistry, 2020
1501667 CIFC24 H21 Cl N4 O6P -19.0566; 12.7489; 12.9111
110.172; 103.14; 105.713
1259.3Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L.
Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.
Journal of medicinal chemistry, 2011, 54, 8582-8591
1562963 CIFC24 H22 Cl5 N3 O3P -19.9578; 11.0634; 12.0224
82.132; 78.467; 81.112
1274.4Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao
Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase
Journal of Medicinal Chemistry, 2021
1507788 CIFC10 H15 N3 O5 PtP c a 219.4898; 15.218; 8.9436
90; 90; 90
1291.6Wilson, Justin J.; Lippard, Stephen J.
In Vitro Anticancer Activity of cis-Diammineplatinum(II) Complexes with β-Diketonate Leaving Group Ligands.
Journal of medicinal chemistry, 2012, 55, 5326-5336
1505682 CIFC27 H25 Au N O5 P SP -110.218; 12.489; 12.62
106.208; 112.512; 104.97
1302Gunatilleke, Shamila S.; Barrios, Amy M.
Inhibition of lysosomal cysteine proteases by a series of Au(I) complexes: a detailed mechanistic investigation.
Journal of medicinal chemistry, 2006, 49, 3933-3937
1552561 CIFC11 H16 F2 N5 O4.5P 1 21 110.20373; 6.97368; 18.69692
90; 96.8278; 90
1320.99Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin
Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.
Journal of medicinal chemistry, 2019, 62, 6346-6362
1508516 CIFC22 H20 Cu N2 O2P -19.242; 10.288; 14.494
77.219; 84.291; 80.289
1321.9Tardito, Saverio; Barilli, Amelia; Bassanetti, Irene; Tegoni, Matteo; Bussolati, Ovidio; Franchi-Gazzola, Renata; Mucchino, Claudio; Marchi uciano
Copper-dependent cytotoxicity of 8-hydroxyquinoline derivatives correlates with their hydrophobicity and does not require caspase activation.
Journal of medicinal chemistry, 2012, 55, 10448-10459
1552490 CIFC13 H18 O4P 1 21 15.7618; 19.4824; 11.8204
90; 90.0232; 90
1326.88Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.
High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).
Journal of medicinal chemistry, 2019
1559411 CIFC32 H26 N4 O5.5P -110.6126; 11.4102; 13.3071
95.819; 112.387; 111.273
1333.67Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe
Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy
Journal of Medicinal Chemistry, 2020
1505684 CIFC24 H38 Cl2 N4 RuP -18.563; 13.044; 13.243
110.87; 98.93; 95.91
1345.2Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.
Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.
Journal of medicinal chemistry, 2006, 49, 5552-5561
1503455 CIFC12 H16 Br N3 O2 SP 1 21/c 110.18411; 14.96067; 9.13052
90; 99.2862; 90
1372.9Baud, Matthias G. J.; Leiser, Thomas; Haus, Patricia; Samlal, Sharon; Wong, Ai Ching; Wood, Robert J.; Petrucci, Vanessa; Gunaratnam, Mekala; Hughes, Siobhan M.; Buluwela, Lakjaya; Turlais, Fabrice; Neidle, Stephen; Meyer-Almes, Franz-Josef; White, Andrew J. P.; Fuchter, Matthew J.
Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin A against Its Epigenetic Targets.
Journal of medicinal chemistry, 2012, 55, 1731-1750
1518628 CIFC11 H17 Cl F N O Pt SP 1 21/c 15.9315; 12.1005; 19.7
90; 103.067; 90
1377.34Zamora, Ana; Pérez, Sergio A; Rodríguez, Venancio; Janiak, Christoph; Yellol, Gorakh S.; Ruiz, José
Dual Antitumor and Antiangiogenic Activity of Organoplatinum(II) Complexes.
Journal of medicinal chemistry, 2015, 58, 1320-1336
1557184 CIFC13 H15 N3 O5P 21 21 218.4194; 8.5433; 19.1641
90; 90; 90
1378.46Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing
Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.
Journal of medicinal chemistry, 2020
1505021 CIFC21 H33 Cl N8 O7 Pt SP -110.6463; 10.9812; 13.1259
90.642; 99.622; 113.788
1379.1Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich
Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.
Journal of medicinal chemistry, 2007, 50, 2259-2263
1506352 CIFC28 H38 N O6 PP 16.413; 13.141; 17.092
82.02; 86.3; 76.29
1385.1Albert, Rainer; Hinterding, Klaus; Brinkmann, Volker; Guerini, Danilo; Müller-Hartwieg, Constanze; Knecht, Helmut; Simeon, Corinne; Streiff, Markus; Wagner, Trixie; Welzenbach, Karl; Zécri, Frédéric; Zollinger, Markus; Cooke, Nigel; Francotte, Eric
Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer.
Journal of medicinal chemistry, 2005, 48, 5373-5377
1505017 CIFC20 H21 Cl4 Cu2 N10 O1.5 S2P -18.827; 10.796; 16.59
72.92; 85.5; 66.58
1385.4Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano
Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.
Journal of medicinal chemistry, 2007, 50, 1916-1924
1565895 CIFC15 H20 O4P 21 21 218.2975; 12.0102; 13.9497
90; 90; 90
1390.15Liu, Xingchen; Wang, Cheng; Li, Shang; Qu, Lailiang; Yin, Fucheng; Lu, Dehua; Luo, Heng; Chen, Xinye; Luo, Zhongwen; Cui, Ningjie; Wang, Xiaobing; Kong, Lingyi
Parthenolide Derivatives as PKM2 Activators Showing Potential in Colorectal Cancer.
Journal of medicinal chemistry, 2021, 64, 17304-17325
1517410 CIFC15 H20 O3P 21 21 216.1945; 10.289; 21.907
90; 90; 90
1396.2Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue
Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.
Journal of medicinal chemistry, 2014, 57, 7098-7112
1512127 CIFC29 H29 Cl2 Fe N2 O P PdP -19.942; 11.73; 13.316
85.63; 81.75; 65.43
1397.4Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María
Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights
Journal of Medicinal Chemistry, 2013, 56, 5806
1507789 CIFC10 H12 F3 N3 O5 PtP 1 21/c 118.336; 7.1871; 10.8106
90; 100.556; 90
1400.5Wilson, Justin J.; Lippard, Stephen J.
In Vitro Anticancer Activity of cis-Diammineplatinum(II) Complexes with β-Diketonate Leaving Group Ligands.
Journal of medicinal chemistry, 2012, 55, 5326-5336
1553259 CIFC16 H20 O5P 1 21 17.7904; 11.4929; 16.2869
90; 103.739; 90
1416.5Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa
Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.
Journal of medicinal chemistry, 2018, 61, 5664-5678
1518891 CIFC16 H15 N O2 SP 21 21 219.29143; 10.36338; 14.7858
90; 90; 90
1423.73Yoneda, Tetsuya; Tabata, Hidetsugu; Tasaka, Tomohiko Tasaka; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki
N-Benzoyl-1,5-benzothiazepine and Its S-Oxide as Vasopres-sin Receptor Ligands: Insight into the Active Stereochemistry around the 7-Membered Ring.
Journal of medicinal chemistry, 2015, 150324093458001
1553271 CIFC12 H17 N5 O SP 1 21/c 111.544; 13.204; 10.086
90; 112.081; 90
1424.6Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
Journal of medicinal chemistry, 2019, 62, 512-530
1501663 CIFC16 H14 N4 O SP 1 21/c 116.7856; 5.4114; 16.1237
90; 100.73; 90
1438.97Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.
Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.
Journal of medicinal chemistry, 2011, 54, 5878-5889
1529429 CIFC15 H17 F3 O3P 21 21 218.511; 11.945; 14.173
90; 90; 90
1440.9Yang, Zhong-Jin; Ge, Wei-Zhi; Li, Qiu-Ying; Lu, Yaxin; Gong, Jian-Miao; Kuang, Bei-Jia; Xi, Xiaonan; Wu, Haiting; Zhang, Quan; Chen, Yue
Syntheses and Biological Evaluation of Costunolide, Parthenolide, and Their Fluorinated Analogues.
Journal of medicinal chemistry, 2015, 58, 7007-7020
1503665 CIFC14 H24 N2 O2P 21 21 2110.2116; 10.8607; 13.1256
90; 90; 90
1455.7Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.
Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.
Journal of medicinal chemistry, 2009, 52, 3591-3595
5000285 CIFC10 H15 Br2 Cl3P 21 21 216.115; 12.456; 19.188
90; 90; 90
1461.52Fuller, Richard W.; Cardellina, John H.; Kato, Yoko; Brinen, Linda S.; Clardy, Jon; Snader, Kenneth M.; Boyd, Michael R.
A pentahalogenated monoterpene from the red alga Portieria hornemannii produces a novel cytotoxicity profile against a diverse panel of human tumor cell lines
Journal of Medicinal Chemistry, 1992, 35, 3007-3011
1505022 CIFC24 H37 Cl N8 O6 Pt SP -17.266; 11.8032; 17.193
95.598; 92.629; 94.082
1461.7Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich
Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.
Journal of medicinal chemistry, 2007, 50, 2259-2263
1557719 CIFC27 H25 Cl3 F8 Ir N2 PP -18.8857; 11.9211; 14.3535
84.168; 86.455; 75.92
1466.03Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.
Journal of medicinal chemistry, 2020
1552491 CIFC14 H22 O5P 21 21 215.7488; 9.3963; 27.2172
90; 90; 90
1470.2Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.
High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).
Journal of medicinal chemistry, 2019
1517409 CIFC15 H23 N O3P 21 21 2111.012; 11.015; 12.183
90; 90; 90
1477.8Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue
Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.
Journal of medicinal chemistry, 2014, 57, 7098-7112
1557717 CIFC27.75 H28.75 Cl2.25 F6 Ir N2 PP -18.8214; 12.811; 13.5282
81.1829; 82.9683; 87.8789
1499.15Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.
Journal of medicinal chemistry, 2020
1553260 CIFC21 H25 F2 N3 O2P 21 21 217.5165; 8.0959; 24.661
90; 90; 90
1500.7Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa
Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.
Journal of medicinal chemistry, 2018, 61, 5664-5678
1552488 CIFC13 H15 N3 O5 SP 1 21/c 112.3726; 11.22; 10.9487
90; 99.0665; 90
1500.92Shao, Xuwei; AbdelKhalek, Ahmed; Abutaleb, Nader S.; Velagapudi, Uday Kiran; Yoganathan, Sabesan; Seleem, Mohamed N.; Talele, Tanaji T.
Chemical Space Exploration around Thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one Scaffold Led to a Novel Class of Highly Active <i>Clostridium difficile</i> Inhibitors.
Journal of medicinal chemistry, 2019
1519611 CIFC12 H15 F N6 O4P 437.3545; 7.3545; 27.835
90; 90; 90
1505.6Yang, Qinghua; Kang, Jinfeng; Zheng, Liyun; Wang, Xue-Jun; Wan, Na; Wu, Jie; Qiao, Yan; Niu, Pengfei; Wang, Sheng-Qi; Peng, Youmei; Wang, Qingduan; Yu, Wenquan; Chang, Junbiao
Synthesis and biological evaluation of 4-substituted fluoronucleoside analogs for the treatment of hepatitis B virus infection.
Journal of medicinal chemistry, 2015, 58, 3693-3703
1553274 CIFC14 H21 N5 O SP 1 21/c 16.1236; 7.95; 30.956
90; 92.419; 90
1505.68Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
Journal of medicinal chemistry, 2019, 62, 512-530
1506357 CIFC24 H30 Cl2 N4 O6 PtP -17.8196; 12.2969; 16.4366
81.492; 77.063; 88.498
1523.4Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.
Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.
Journal of medicinal chemistry, 2005, 48, 8060-8069
1553275 CIFC13 H19 N5 O SP 1 21/c 122.7776; 6.8585; 9.88
90; 98.889; 90
1524.92Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
Journal of medicinal chemistry, 2019, 62, 512-530
1506351 CIFC41 H60 Co2 Fe N22 O17 S4P -115.278; 13.533; 7.977
84.4; 76.78; 77.22
1563.9Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto
Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.
Journal of medicinal chemistry, 2005, 48, 1671-1675
1545873 CIFC29 H35 N5 O5 S4P 1 21 110.8556; 8.4638; 17.443
90; 96.664; 90
1591.8Antczak, Monika I.; Zhang, Yongyou; Wang, Changguang; Doran, Jennifer; Naidoo, Jacinth; Voruganti, Sukesh; Williams, Noelle S.; Markowitz, Sanford D.; Ready, Joseph M.
Inhibitors of 15-Prostaglandin Dehydrogenase to Potentiate Tissue Repair.
Journal of medicinal chemistry, 2017
1502662 CIFC32 H28 N14 Ni O4P -18.738; 12.35; 16.754
73.779; 75.733; 69.31
1601.9Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.
In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.
Journal of medicinal chemistry, 2010, 53, 6964-6972
1505038 CIFC35 H36 Cl2 N4 O2 RuP 1 c 19.872; 9.6208; 17.434
90; 104.05; 90
1606.3Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.
Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.
Journal of medicinal chemistry, 2007, 50, 6343-6355
1558935 CIFC18 H19 N3 O3P 1 21/n 113.4672; 5.79643; 20.7574
90; 97.299; 90
1607.23Seal, Jonathan T.; Atkinson, Stephen J.; Aylott, Helen; Bamborough, Paul; Chung, Chun-Wa; Copley, Royston C. B.; Gordon, Laurie; Grandi, Paola; Gray, James R. J.; Harrison, Lee A.; Hayhow, Thomas G.; Lindon, Matthew; Messenger, Cassie; Michon, Anne-Marie; Mitchell, Darren; Preston, Alex; Prinjha, Rab K.; Rioja, Inmaculada; Taylor, Simon; Wall, Ian D.; Watson, Robert J.; Woolven, James M.; Demont, Emmanuel H.
The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
Journal of medicinal chemistry, 2020
1505040 CIFC35 H36 Cl2 N4 O2 OsP 1 c 19.876; 9.6263; 17.46
90; 104.32; 90
1608.3Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.
Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.
Journal of medicinal chemistry, 2007, 50, 6343-6355
1518236 CIFC13 H27 N O4 SP 1 21 16.0994; 22.475; 11.962
90; 91.895; 90
1638.9Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.
Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.
Journal of medicinal chemistry, 2014, 57, 9644-9657
1503667 CIFC18 H20 O5P 1 21/c 110.834; 11.623; 13.511
90; 104; 90
1650.8Messaoudi, Samir; Tréguier, Bret; Hamze, Abdallah; Provot, Olivier; Peyrat, Jean-François; De Losada, Jordi Rodrigo; Liu, Jian-Miao; Bignon, Jérôme; Wdzieczak-Bakala, Joanna; Thoret, Sylviane; Dubois, Joëlle; Brion, Jean-Daniel; Alami, Mouâd
Isocombretastatins a versus combretastatins a: the forgotten isoCA-4 isomer as a highly promising cytotoxic and antitubulin agent.
Journal of medicinal chemistry, 2009, 52, 4538-4542

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