MS402 - ≥98% , CAS No.1672684-68-2

CAS: 1672684-68-2 Cat. No.: M412996 Formule: C₂₀H₁₉ClN₂O₃ Poids moléculaire: 370.83

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528765571
• Sourires canoniques: 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)
• Isomères SMILES: CC1=C(CCC1=O)NC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC)Cl
• Poids moléculaire: 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
    • 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: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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