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Details

Stereochemistry ABSOLUTE
Molecular Formula C36H45N5O5S
Molecular Weight 659.838
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BECLABUVIR

SMILES

COC1=CC2=C(C=C1)C3=C(C4CCCCC4)C5=C(C=C(C=C5)C(=O)NS(=O)(=O)N(C)C)N3C[C@]6(C[C@@H]26)C(=O)N7[C@H]8CC[C@@H]7CN(C)C8

InChI

InChIKey=ZTTKEBYSXUCBSE-QDFUAKMASA-N
InChI=1S/C36H45N5O5S/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)/t24-,25+,30-,36-/m0/s1

HIDE SMILES / InChI

Molecular Formula C36H45N5O5S
Molecular Weight 659.838
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Description

Beclabuvir (previously known as BMS-791325), a potent, non-nucleoside inhibitor of the HCV NS5B RNA polymerase. In combination with daclatasvir and asunaprevir drug participates in clinical trials phase III for patients infected with HCV genotype 1, which is the most common genotype worldwide. Recently published data has shown that this combination achieved very high rates of viral eradication.

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
0.003 µM [IC50]

PubMed

Sample Use Guides

In Vivo Use Guide
Oral treatment with Asunaprevir 200mg (ASV), Daclatasvir 30 mg (DCV) and BMS-791325 75 mg in a fixed dose combination pill (FDC), twice daily, for 12 weeks in HIV/HCV genotype 1a or 1b patients Other Name: Asunaprevir (ASV) and Daclatasvir (DCV) and BMS-791325 (Beclabuvir)
Route of Administration: Oral
Substance Class Chemical
Record UNII
MYW1X5CO9S
Record Status Validated (UNII)
Record Version