Name: SARS 3CLpro-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT214436402
Cas No:2409178-86-3
常用名:SARS 3CLpro-IN-1
IUPAC:(2S)-2-({[(1S,3S,4aR,8aS)-1-{[butyl(methyl)amino]methyl}-octahydro-1H-2-benzopyran-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
IUPAC:(2S)-2-({[(1S,3S,4aR,8aS)-1-{[butyl(methyl)amino]methyl}-octahydro-1H-2-benzopyran-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
InChI key:XTDYRRXAUUTJAL-ZQOQTTQJSA-N

分子式:C22H38N4O2
分子量:390.572
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CCCC[C@]1([H])[C@@H](CN(C)CCCC)O[C@H](CN[C@@H](Cc1cnc[nH]1)C=O)C2
SMILES:[H][C@]12CCCC[C@]1([H])[C@@H](CN(C)CCCC)O[C@H](CN[C@@H](Cc1cnc[nH]1)C=O)C2

SARS 3CLpro-IN-1 (Compound 3b) is a stereo-specific SARS 3CL protease inhibitor that belongs to the octahydroisochromene scaffold. It demonstrates inhibition against the P1 site imidazole, with an IC50 value of 95 μM [1].

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