Beclabuvir - ≥99% , Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator, CAS No.958002-33-0, Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator

CAS: 958002-33-0 Cat. No.: B650107 Molecular Weight: 659.84 PubChem CID: 49773361
AVAILABLE TO ORDER
GRADE & PURITY ≥99%
Synonyms
SCHEMBL11951525 | Beclabuvir(BMS-791325) | Beclabuvir | Beclabuvir (USAN/INN) | 1532561-48-0 | AKOS032944901 | BDBM50448498 | MS-31013 | D10610 | (8S,10R)-19-Cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
5mg
B650107-5mg
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$700.90
10mg
B650107-10mg
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$1,100.90
25mg
B650107-25mg
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$2,200.90
50mg
B650107-50mg
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$3,200.90
100mg
B650107-100mg
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$4,800.90
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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Beclabuvir 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 IC 50 of < 28 nM.

In Vitro

Beclabuvir demonstrates additive or synergistic antiviral activity with pegIFN/RBV and in 2- or 3-drug combinations with a range of DAAs, such as HCV NS3 protease inhibitors, NS5A inhibitors' and/or nucleoside NS5B inhibitors. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

The combination of beclabuvir with asunaprevir and daclatasvir achieves very high rates of viral eradication (about 90%) in patients infected with HCV genotype 1, which is the most common genotype worldwide . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: < 28 nM (NS5B protein)

Specifications

Synonyms
SCHEMBL11951525 | Beclabuvir(BMS-791325) | Beclabuvir | Beclabuvir (USAN/INN) | 1532561-48-0 | AKOS032944901 | BDBM50448498 | MS-31013 | D10610 | (8S, 10R)-19-Cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3, 8-diazabicyclo[3.2.1]octane-8-carbonyl)
Specifications & Purity
≥99%
Biochemical and Physiological Mechanisms
Beclabuvir 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 IC 50 of < 28 nM.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
NEGATIVE ALLOSTERIC MODULATOR
Mechanism of action
Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator
Purity
≥99%
Product Properties
ALogP4.5
Names and Identifiers
Canonical SmilesCN1CC2CCC(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
IUPAC Name(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
InChIKeyZTTKEBYSXUCBSE-VSBZUFFNSA-N
INCHI1S/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
Isomeric 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
Alternate CAS 958002-33-0
PubChem CID 49773361
MeSH Entry Terms 8-cyclohexyl-N-((dimethylamino)sulfonyl)-1,1a,2,12b-tetrahydro-11-methoxy-1a-((3-methyl-3,8-diazabicyclo(3.2.1)oct-8-yl)carbonyl)cycloprop(d)indolo(2,1-a)(2)benzazepine-5-carboxamide;beclabuvir;BMS-791325
Molecular Weight 659.84

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives
SubclassIndolecarboxylic acids and derivatives
Intermediate Tree Nodes Not available
Direct ParentIndolecarboxamides and derivatives
Alternative Parents Benzazepines  3-alkylindoles  Pyrroloazepines  Anisoles  N-acylpyrrolidines  Alkyl aryl ethers  Azepanes  N-methylpiperazines  Azepines  Substituted pyrroles  Cyclopropanecarboxylic acids and derivatives  Tertiary carboxylic acid amides  Organic sulfuric acids and derivatives  Heteroaromatic compounds  Trialkylamines  Amino acids and derivatives  Azacyclic compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Indolecarboxamide derivative - Benzazepine - 3-alkylindole - Pyrroloazepine - Indole - Anisole - N-acylpyrrolidine - Phenol ether - Alkyl aryl ether - Azepane - Azepine - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Cyclopropanecarboxylic acid or derivatives - Piperazine - 1,4-diazinane - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Pyrrolidine - Organic sulfuric acid or derivatives - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterovirus C (520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
unidentified influenza virus (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatitis C virus (23859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterovirus (1116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coxsackievirus (559 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus (3636 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bovine viral diarrhea virus 1 (1277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serum (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (341 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : ≥ 30 mg/mL (45.47 mM)
Molecular Weight659.800 g/mol
XLogP34.500
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass659.314 Da
Monoisotopic Mass659.314 Da
Topological Polar Surface Area113.000 Ų
Heavy Atom Count47
Formal Charge0
Complexity1320.000
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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