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

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212672722
Cas No:855998-46-8
常用名:Thrombin inhibitor 1
IUPAC:2-(3-chloro-6-{[2,2-difluoro-2-(1-oxo-1lambda5-pyridin-2-yl)ethyl]amino}-1-oxo-1lambda5-pyridin-2-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
IUPAC:2-(3-chloro-6-{[2,2-difluoro-2-(1-oxo-1lambda5-pyridin-2-yl)ethyl]amino}-1-oxo-1lambda5-pyridin-2-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
InChI key:ISTCYDGUBPNUDF-CQSZACIVSA-N

分子式:C22H20Cl2F2N4O3
分子量:497.32
氢键供体数 (HBD):2
氢键受体数 (HBA):4
LogP:3.4511545
SMILES:C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2=O)n1=O)c1cccc(Cl)c1
SMILES:C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2=O)n1=O)c1cccc(Cl)c1

Thrombin inhibitor 1 is a potent inhibitor of thrombin (Ki: 0.66 nM, 2xaPTT=0.43 μM).

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