MS402 - ≥98% , CAS No.1672684-68-2

CAS: 1672684-68-2 Cat. No.: M412996 Fórmula: C₂₀H₁₉ClN₂O₃ Peso molecular: 370.83

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

MS402 is a BD1-selective BET BrD inhibitor that inhibits Th17 cell differentiation.

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

MS402 is a BD1-selective BET BrD inhibitor that inhibits Th17 cell differentiation.

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.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 528765571
• Sonrisas canónicas: CC1=C(CCC1=O)NC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC)Cl
• IUPAC Name: 3-chloro-N-(4-methoxyphenyl)-4-[(2-methyl-3-oxocyclopenten-1-yl)amino]benzamide
• InChIKey: VZTVTSICPINUNG-UHFFFAOYSA-N
• INCHI: 1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
• Isómeros SMILES: CC1=C(CCC1=O)NC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC)Cl
• Peso molecular: 370.83
• Reaxy-Rn: 27959297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27959297&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: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Methoxyanilines Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Secondary alkylarylamines Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Cyclic ketones Enamines Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Methoxyaniline - Phenol ether - Benzoyl - Phenoxy compound - Anisole - Aniline or substituted anilines - Methoxybenzene - Halobenzene - Secondary aliphatic/aromatic amine - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Ketone - Cyclic ketone - Secondary carboxylic acid amide - Carboxamide group - Ether - Secondary amine - Enamine - Carboxylic acid derivative - Amine - Organochloride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organic oxygen compound - Organooxygen compound - 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 370.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 370.108 Da
• Monoisotopic Mass: 370.108 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 569.000
• 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