Name: Beclabuvir HCl
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220913823
Cas No:958002-36-3
常用名:Beclabuvir HCl
IUPAC:(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-{3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl}-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide hydrochloride
IUPAC:(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-{3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl}-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide hydrochloride
InChI key:InChIKey=IHXVACFNNPBRLK-VTFHPOPBSA-N

分子式:C36H46ClN5O5S
分子量:696.3
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cl.[H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)N(C)C)-c1ccc(OC)cc21)C(=O)N1C2CCC1CN(C)C2
SMILES:Cl.[H][C@@]12C[C@@]1(Cn1c(c(C3CCCCC3)c3ccc(cc13)C(=O)NS(=O)(=O)N(C)C)-c1ccc(OC)cc21)C(=O)N1C2CCC1CN(C)C2

Beclabuvir, also known as BMS-791325, is an allosteric inhibitor that binds to thumb site 1 of the hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase. BMS-791325 inhibits recombinant NS5B proteins from HCV genotypes 1, 3, 4, and 5 at 50% inhibitory concentrations (IC50) below 28 nM. In cell culture, BMS-791325 inhibited replication of HCV subgenomic replicons representing genotypes 1a and 1b at 50% effective concentrations (EC50s) of 3 nM and 6 nM, respectively, with similar (3 to 18 nM) values for genotypes 3a, 4a, and 5a. B

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