AB-423 - Moligand™, ≥98% , CAS No.1572510-80-5

CAS: 1572510-80-5 Cat. No.: A412141 Peso molecular: 386.39

GRADE & PURITY Moligand™, ≥98%

Synonyms

Benzamide,N-​(3,​4-​difluorophenyl)​-​2-​fluoro-​5-​[[[(1R)​-​1-​methylpropyl]​amino]​sulfonyl]​- | (R)-DVR-23

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

AB-423 AB-423, a member of the sulfamoylbenzamide (SBA) class of hepatitis B virus (HBV) capsid inhibitors, shows potent inhibition of HBV replication with EC50 of 0.08 μM - 0.27 μM and EC90 of 0.33 μM - 1.32 μM in cells. Phase 1.

Targets

HBV capsid (Cell-free assay) 0.08 μM(EC50)

Specifications

Sinónimos

Benzamide, N-​(3, ​4-​difluorophenyl)​-​2-​fluoro-​5-​[[[(1R)​-​1-​methylpropyl]​amino]​sulfonyl]​- | (R)-DVR-23

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

AB-423, a member of the sulfamoylbenzamide (SBA) class of hepatitis B virus (HBV) capsid inhibitors, shows potent inhibition of HBV replication with EC50 of 0.08 μM - 0.27 μM and EC90 of 0.33 μM - 1.32 μM in cells. Phase 1.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCC(C)NS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)F)F
• IUPAC Name: 5-[[(2R)-butan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
• InChIKey: BBLXLHYPDOMJMO-SNVBAGLBSA-N
• INCHI: 1S/C17H17F3N2O3S/c1-3-10(2)22-26(24,25)12-5-7-14(18)13(9-12)17(23)21-11-4-6-15(19)16(20)8-11/h4-10,22H,3H2,1-2H3,(H,21,23)/t10-/m1/s1
• Isómeros SMILES: CC[C@@H](C)NS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)F)F
• Peso molecular: 386.39
• Reaxy-Rn: 23316024
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23316024&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Vinylogous halides Aminosulfonyl compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Organosulfonic acid amide - Aryl halide - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Objetivos asociados (humanos)

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hepatitis B virus (7925 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 77 mg/mL (199.28 mM); Ethanol: 77 mg/mL (199.28 mM); Water: ˂1 mg/mL
• Peso molecular: 386.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 386.091 Da
• Monoisotopic Mass: 386.091 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 584.000
• 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