JNJ-632 - ≥98% , CAS No.1572510-42-9

CAS: 1572510-42-9 Cat. No.: J412549 Fórmula: C₁₈H₁₉FN₂O₄S Peso molecular: 378.42 PubChem CID: 73389570

GRAU & PUREZA ≥98%

Synonyms

Benzamide,N-​(4-​fluoro-​3-​methylphenyl)​-​3-​[[[(3S)​-​tetrahydro-​3-​furanyl]​amino]​sulfonyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

JNJ-632 JNJ-632 is a potent hepatitis B virus (HBV) capsid assembly modulator (CAM) with mean EC50 of 121 nM in HepG2.2.15 cells.

Targets

HBV capsid (in HepG2.2.15 cells) 121 nM(EC50)

Especificações

Sinónimos

Benzamide,N-​(4-​fluoro-​3-​methylphenyl)​-​3-​[[[(3S)​-​tetrahydro-​3-​furanyl]​amino]​sulfonyl]​-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

JNJ-632 is a potent hepatitis B virus (HBV) capsid assembly modulator (CAM) with mean EC50 of 121 nM in HepG2.2.15 cells.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Propriedades do produto

ALogP

1.996

Contagem HBD

2

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504772326

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772326

Sorrisos canónicos

CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3CCOC3)F

IUPAC Name

N-(4-fluoro-3-methylphenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide

InChIKey

JIZGLOVJKCSHTH-HNNXBMFYSA-N

INCHI

1S/C18H19FN2O4S/c1-12-9-14(5-6-17(12)19)20-18(22)13-3-2-4-16(10-13)26(23,24)21-15-7-8-25-11-15/h2-6,9-10,15,21H,7-8,11H2,1H3,(H,20,22)/t15-/m0/s1

SMILES isoméricas

CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N[C@H]3CCOC3)F

PubChem CID

73389570

Peso molecular

378.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Toluenes Fluorobenzenes Aryl fluorides Organosulfonamides Aminosulfonyl compounds Oxolanes Secondary carboxylic acid amides Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Toluene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxolane - Aminosulfonyl compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Descrição: 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

Alvos associados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HepG2 (196354 Activities)

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

Alvos associados (não humanos)

Salmonella typhimurium (15756 Activities)

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

Mus musculus (284745 Activities)

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

Hepatitis B virus (7925 Activities)

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

HBV genotype D (137 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 76 mg/mL (200.83 mM); Ethanol: 76 mg/mL (200.83 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 76
• DMSO (mM) Solubilidade máxima: 200.835051001533
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 378.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 378.105 Da
• Monoisotopic Mass: 378.105 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 594.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1572510-42-9, the molecular formula is C18H19FN2O4S, and the molecular weight is 378.42 g/mol. InChIKey JIZGLOVJKCSHTH-HNNXBMFYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.