Vonafexor - 10mM in DMSO , CAS No.1192171-69-9

CAS: 1192171-69-9 Cat. No.: V420853 Fórmula: C₁₉H₁₅Cl₃N₂O₅S Peso molecular: 489.76 PubChem CID: 67202717

CALIDAD & PUREZA 10mM in DMSO

Synonyms

BCP33693 | EYP001 | eyp-001 | HY-109197 | EX-A4037 | 2-Benzofurancarboxylic acid, 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)-1-piperazinyl)- | 2156704-25-3 | EYP001;EYP 001;EYP-001 | PLX007 | pxl007 | XG6DG6A1UN | VONAFEXOR [WHO-DD] | SCHEMBL1893285 | V

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Vonafexor (EYP001, PLX007) is an agonist of farnesoid X receptor (FXR, NR1H4).

Especificaciones

Sinónimos

BCP33693 | EYP001 | eyp-001 | HY-109197 | EX-A4037 | 2-Benzofurancarboxylic acid, 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)-1-piperazinyl)- | 2156704-25-3 | EYP001;EYP 001;EYP-001 | PLX007 | pxl007 | XG6DG6A1UN | VONAFEXOR [WHO-DD] | SCHEMBL1893285 | V

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Vonafexor (EYP001, PLX007) is an agonist of farnesoid X receptor (FXR, NR1H4).

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528767702

Sonrisas canónicas

C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl

IUPAC Name

4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

InChIKey

XLGQSYUNOIJBNR-UHFFFAOYSA-N

INCHI

1S/C19H15Cl3N2O5S/c20-12-2-1-3-13(21)18(12)30(27,28)24-8-6-23(7-9-24)14-4-5-15-11(17(14)22)10-16(29-15)19(25)26/h1-5,10H,6-9H2,(H,25,26)

Isómeros SMILES

C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl

PubChem CID

67202717

Número ONU

3077

Grupo de embalaje

Ⅲ

Peso molecular

489.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzofurans Dialkylarylamines Dichlorobenzenes Furoic acids Aryl chlorides Organosulfonamides Heteroaromatic compounds Sulfonyls Amino acids Azacyclic compounds Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Benzofuran - Furoic acid or derivatives - Furoic acid - 1,3-dichlorobenzene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Furan - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Amino acid or derivatives - Amino acid - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an 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

Propiedades químicas y físicas

• Peso molecular: 489.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 487.977 Da
• Monoisotopic Mass: 487.977 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 733.000
• 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