Information card for entry 7112511

Structure parameters

• Common name: AZ12408627 acetic acid solvate, Analysis Report AZ SBBG: 2005-39-301, DGAT1 project
• Chemical name: (trans-4-{4-[({5-[(2,4,5-trifluorophenyl)amino]-1,3,4-oxadiazol-2-yl} carbonyl)amino]phenyl}cyclohexyl)acetic acid
• Formula: C25 H25 F3 N4 O6
• Calculated formula: C25 H25 F3 N4 O6
• SMILES: Fc1c(Nc2oc(nn2)C(=O)Nc2ccc(cc2)C2CCC(CC2)CC(=O)O)cc(F)c(F)c1.O=C(O)C
• Title of publication: Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1
• Authors of publication: Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J.
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 151
• a: 5.1885 ± 0.0005 Å
• b: 11.4587 ± 0.001 Å
• c: 21.469 ± 0.002 Å
• α: 75.373 ± 0.005°
• β: 86.058 ± 0.005°
• γ: 83.124 ± 0.004°
• Cell volume: 1225.2 ± 0.2 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No