Name: KRH-3955 Salt
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212713000
Cas No:1097732-62-1
常用名:KRH-3955 Salt
别名:KRH3955 Salt, KRH-3955, KRH3955, KRH 3955
别名:KRH3955 Salt, KRH-3955, KRH3955, KRH 3955
IUPAC:tris((2R,3R)-2,3-dihydroxybutanedioic acid); {[4-({[4-(dipropylamino)butyl](methyl)amino}methyl)phenyl]methyl}[(1H-imidazol-2-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
IUPAC:tris((2R,3R)-2,3-dihydroxybutanedioic acid); {[4-({[4-(dipropylamino)butyl](methyl)amino}methyl)phenyl]methyl}[(1H-imidazol-2-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine
InChI key:PVKNAUJEVORNRR-NOKJQLKVSA-N

分子式:C40H63N7O18
分子量:929.975
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:3.674829
SMILES:O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
SMILES:O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1

KRH-3955, a CXCR4 antagonist, is an orally bioavailable and extremely potent inhibitor of HIV-1 infection.

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