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

CAS: 1638266-40-6 Cat. No.: B651624 Summenformel: C₁₆H₁₄F₄N₄O₃S Molekulargewicht: 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

Übersicht

Bersacapavir is a novel Hepatitis B Virus capsid assembly modulator

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

MODULATOR

Mechanismus der Wirkung

Core antigen modulator

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.2

Namen und Kennungen

• Pubchem Sid: 528763568
• Kanonisches Lächeln: 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
• Isomere 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
• Molekulargewicht: 418.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (239.02 mM; Need ultrasonic)
• Molekulargewicht: 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