CAS No. 958002-36-3

Molecular Formula: C36H45N5O5S.HCl

Description:
BMS-791325 HCl 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 < 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. BMS-791325 was found to have distinguishing antiviral, safety, and pharmacokinetic properties that resulted in its selection for clinical evaluation. BMS-791325 is currently under Phase III trials.

• Molecular Weight: 696.304
• Molecular Formula: C36H46ClN5O5S

Purity: > 98%

Canonical SMILES:
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8.Cl

InChI:
InChI=1S/C36H45N5O5S.ClH/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22;/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42);1H/t24-,25+,30-,36-;/m0./s1

InChIKey: IHXVACFNNPBRLK-OZSFMWOHSA-NSynonyms:
Beclabuvir hydrochloride; BMS-791325 HCl; BMS 791325 HCl; BMS791325 HCl

More details are to be found on supplier website