Bersacapavir - ≥98% , Core antigen modulator, CAS No.1638266-40-6, Core antigen modulator

CAS: 1638266-40-6 Cat. No.: B651624 Molecular Weight: 418.37 PubChem CID: 121294984

GRADE & PURITY ≥98%

Synonyms

Bersacapavir | BERSACAPAVIR [WHO-DD] | Bersacapavir [USAN:INN] | Bersacapavir [USAN] | EX-A5896 | N-(3-Cyano-4-fluorophenyl)-1-methyl-4-(((2S)-1,1,1-trifluoro-2-propanyl)sulfamoyl)-1hpyrrole-2-carboxamide | Bersacapavir [INN] | SCHEMBL17700943 | WHO 11272

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bersacapavir is a novel Hepatitis B Virus capsid assembly modulator

Specifications

Synonyms

Bersacapavir | BERSACAPAVIR [WHO-DD] | Bersacapavir [USAN:INN] | Bersacapavir [USAN] | EX-A5896 | N-(3-Cyano-4-fluorophenyl)-1-methyl-4-(((2S)-1, 1, 1-trifluoro-2-propanyl)sulfamoyl)-1hpyrrole-2-carboxamide | Bersacapavir [INN] | SCHEMBL17700943 | WHO 11272

Specifications & Purity

≥98%

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

MODULATOR

Mechanism of action

Core antigen modulator

Purity

≥98%

Product Properties

• ALogP: 2.2

Names and Identifiers

• Pubchem Sid: 528763568
• Canonical Smiles: C[C@@H](C(F)(F)F)NS(=O)(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
• InChIKey: SBVBIDUKSBJYEF-VIFPVBQESA-N
• INCHI: 1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1
• Isomeric SMILES: C[C@@H](C(F)(F)F)NS(=O)(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C
• PubChem CID: 121294984
• Molecular Weight: 418.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Alpha amino acid amides Pyrrole carboxamides Benzonitriles Fluorobenzenes N-methylpyrroles N-acyl amines Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Vinyl fluorides Nitriles Fluoroalkenes Enamines Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Benzonitrile - Halobenzene - Fluorobenzene - Substituted pyrrole - N-methylpyrrole - N-acyl-amine - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Nitrile - Carbonitrile - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (239.02 mM; Need ultrasonic)
• Molecular Weight: 418.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 418.072 Da
• Monoisotopic Mass: 418.072 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1