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

CAS: 1572510-80-5 Cat. No.: A412141 분자식: C₁₇H₁₇F₃N₂O₃S 분자량: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528763001
• 정식 스마일: 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
• 이성체 SMILES: CC[C@@H](C)NS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)F)F
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

HepG2 (196354 Activities)

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

관련 대상(비인간)

Hepatitis B virus (7925 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 77 mg/mL (199.28 mM); Ethanol: 77 mg/mL (199.28 mM); Water: ˂1 mg/mL
• 분자량: 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