Information card for entry 1502658

Structure parameters

• Formula: C27 H23 Cl3 N4 O2
• Calculated formula: C27 H23 Cl3 N4 O2
• SMILES: Clc1c(c2nc3OC(C[C@@H](NC(=O)c4n[nH]c(C)c4)c3cc2c2ccc(Cl)cc2)(C)C)ccc(Cl)c1
• Title of publication: Discovery of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (MK-5596) as a novel cannabinoid-1 receptor (CB1R) inverse agonist for the treatment of obesity.
• Authors of publication: Yan, Lin; Huo, Pei; Debenham, John S.; Madsen-Duggan, Christina B; Lao, Julie; Chen, Richard Z.; Xiao, Jing Chen; Shen, Chun-Pyn; Stribling, D. Sloan; Shearman, Lauren P.; Strack, Alison M.; Tsou, Nancy; Ball, Richard G.; Wang, Junying; Tong, Xinchun; Bateman, Thomas J.; Reddy, Vijay B. G.; Fong, Tung M.; Hale, Jeffrey J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4028 - 4037
• a: 11.1695 ± 0.0008 Å
• b: 11.2252 ± 0.0008 Å
• c: 20.0044 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No