Name: BMS-654457
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212671082
Cas No:1004551-41-0
常用名:BMS-654457
IUPAC:3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-(3-methylbutanamido)-[1,1'-biphenyl]-2-carboxylic acid
IUPAC:3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-(3-methylbutanamido)-[1,1'-biphenyl]-2-carboxylic acid
InChI key:PDUMJXCNOKHQKH-SVXHESJVSA-N

分子式:C36H37N5O4
分子量:603.723
氢键供体数 (HBD):6
氢键受体数 (HBA):7
LogP:3.5363905
SMILES:CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
SMILES:CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N

BMS-654457 is a small-molecule, reversible inhibitor of factor XIa (FXIa; Kis: 0.2 and 0.42 nM for human and rabbit FXIa).

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