NVR 3-778 - ≥98% , CAS No.1445790-55-5

CAS: 1445790-55-5 Cat. No.: N413621 분자식: C₁₈H₁₆F₄N₂O₄S 분자량: 432.4 EC 번호: 815-142-6

GRADE & PURITY ≥98%

Synonyms

4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide | AKOS030527925 | Novira | NVR 3-778 | SCHEMBL15076711 | HY-124600 | 4-Fluoranyl-3-(4-Oxidanylpiperidin-1-Yl)sulfonyl-~{n}-[3,4,5-Tris(Fluoranyl)phenyl]benzamide | 4-fluoro-3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

NVR 3-778, belonging to the SBA (sulfamoylbenzamide) class, is a first-in-Class and oral bioavailable HBV CAM (capsid assembly modulator). NVR 3-778 exhibits anti-HBV activity.

Specifications

동의어

4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide | AKOS030527925 | Novira | NVR 3-778 | SCHEMBL15076711 | HY-124600 | 4-Fluoranyl-3-(4-Oxidanylpiperidin-1-Yl)sulfonyl-~{n}-[3,4,5-Tris(Fluoranyl)phenyl]benzamide | 4-fluoro-3-

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

NVR 3-778, belonging to the SBA (sulfamoylbenzamide) class, is a first-in-Class and oral bioavailable HBV CAM (capsid assembly modulator). NVR 3-778 exhibits anti-HBV activity.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

528766362

정식 스마일

C1CN(CCC1O)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=C(C(=C3)F)F)F)F

IUPAC Name

4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

InChIKey

KKMFSVNFPUPGCA-UHFFFAOYSA-N

INCHI

1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)

이성체 SMILES

C1CN(CCC1O)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=C(C(=C3)F)F)F)F

분자량

432.4

Reaxy-Rn

23729451

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23729451&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: 4-halobenzoic acids and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Piperidines Organosulfonamides Sulfonyls Secondary alcohols Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic 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(비인간)

Hepatitis B virus (7925 Activities)

Explore this target

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

HBcAg Core antigen (581 Activities)

Discover Target: HBcAg

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: 60 mg/mL (138.76 mM)
• 분자량: 432.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 432.077 Da
• Monoisotopic Mass: 432.077 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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