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Chemical structure of Beclabuvir (BMS-791325)

GC33925

Beclabuvir (BMS-791325)

Also known as (8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

Beclabuvir (BMS-791325) is an allosteric inhibitor that binds to thumb site 1 of the hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase, and inhibits recombinant NS5B proteins from HCV genotypes 1, 3, 4, and 5 with IC50 of ＜ 28 nM

ChemicalCAS958002-33-0MW659.84FormulaC36H45N5O5S
CAS number
958002-33-0
Molecular weight
659.84
Formula
C36H45N5O5S
Solubility
DMSO ： ≥ 30 mg/mL (45·47 mM)
InChIKey
ZTTKEBYSXUCBSE-VSBZUFFNSA-N
Catalogue number
GC33925
Brand
GLPBIO
Computed properties PubChem CID 49773361 · XLogP 4.5 · TPSA 113 Ų · H-bond donors 1
XLogP
4.5
TPSA
113 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
47

SMILES CN1CC2CCC(C1)N2C(=O)[C@]34C[C@H]3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8

Computed descriptors from PubChem (CID 49773361), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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