DGAT1-IN-1
HIT212708513
sdf文件结构编辑类似物检索
HIT ID: HIT212708513
Cas No: 1449779-49-0
分子式: C30H28F3N3O4
分子量: 551.566
常用名: DGAT1-IN-1
氢键受体数 (HBA): 5
氢键供体数 (HBD): 2
LogP: 6.3620634
IUPAC: 2-[(1r,4r)-4-{4-[2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
IUPAC: 2-[(1r,4r)-4-{4-[2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
SMILES: OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1 |wU:4.3,wD:7.10,(15.87,-3.32,;14.53,-2.55,;14.53,-1.01,;13.2,-3.32,;11.87,-2.55,;10.53,-3.32,;9.2,-2.55,;9.2,-1.01,;10.53,-.24,;11.87,-1.01,;7.87,-.24,;6.53,-1.01,;5.2,-.24,;5.2,1.3,;6.53,2.07,;7.87,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;2.53,1.3,;-2.71,2.84,;-3.48,1.51,;-3.48,4.18,;-5.02,4.18,;-5.79,5.51,;-7.33,5.51,;-8.1,6.84,;-7.33,8.18,;-8.1,9.51,;-9.64,9.51,;-11.18,9.51,;-9.64,11.05,;-9.64,7.97,;-5.79,8.18,;-5.02,6.84,)|
SMILES: OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1 |wU:4.3,wD:7.10,(15.87,-3.32,;14.53,-2.55,;14.53,-1.01,;13.2,-3.32,;11.87,-2.55,;10.53,-3.32,;9.2,-2.55,;9.2,-1.01,;10.53,-.24,;11.87,-1.01,;7.87,-.24,;6.53,-1.01,;5.2,-.24,;5.2,1.3,;6.53,2.07,;7.87,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;2.53,1.3,;-2.71,2.84,;-3.48,1.51,;-3.48,4.18,;-5.02,4.18,;-5.79,5.51,;-7.33,5.51,;-8.1,6.84,;-7.33,8.18,;-8.1,9.51,;-9.64,9.51,;-11.18,9.51,;-9.64,11.05,;-9.64,7.97,;-5.79,8.18,;-5.02,6.84,)|
InChI key: KFGSQOIWOCDWAS-XUTJKUGGSA-N
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