Name: CA inhibitor 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671155
Cas No:2189684-45-3
常用名:CA inhibitor 1
别名:GS-6207 analog
IUPAC:N-[(1S)-1-{3-[4-chloro-3-cyclopropanesulfonamido-1-(2,2-difluoroethyl)-1H-indazol-7-yl]-6-(3-methanesulfonyl-3-methylbut-1-yn-1-yl)pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide
IUPAC:N-[(1S)-1-{3-[4-chloro-3-cyclopropanesulfonamido-1-(2,2-difluoroethyl)-1H-indazol-7-yl]-6-(3-methanesulfonyl-3-methylbut-1-yn-1-yl)pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide
InChI key:CPCUUUACFKQOHY-GKRYNVPLSA-N

分子式:C41H36ClF8N7O5S2
分子量:958.34
氢键供体数 (HBD):2
氢键受体数 (HBA):8
LogP:5.9633865
SMILES:[H][C@]12C[C@@]1([H])C(F)(F)c1c2c(nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(ccc1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12)C#CC(C)(C)S(C)(=O)=O)C(F)F
SMILES:[H][C@]12C[C@@]1([H])C(F)(F)c1c2c(nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(ccc1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12)C#CC(C)(C)S(C)(=O)=O)C(F)F

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