Information card for entry 1561376

Structure parameters

• Common name: Compound 7
• Chemical name: Compound 7
• Formula: C23 H27 F2 N5 O2
• Calculated formula: C23 H27 F2 N5 O2
• SMILES: c1(c(c2c(=O)n(cnc2cc1)C)F)Nc1cc(c(cc1C)F)NC(=O)NCCC(C)(C)C
• Title of publication: Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
• Authors of publication: Huestis, 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
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2021
• a: 36.459 ± 0.004 Å
• b: 8.6753 ± 0.0008 Å
• c: 13.8617 ± 0.001 Å
• α: 90°
• β: 98.333 ± 0.007°
• γ: 90°
• Cell volume: 4338.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.1629
• Weighted residual factors for significantly intense reflections: 0.3854
• Weighted residual factors for all reflections included in the refinement: 0.3938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No