MS402 - ≥98% , CAS No.1672684-68-2

CAS: 1672684-68-2 Cat. No.: M412996 Formula: C₂₀H₁₉ClN₂O₃ Molecular Weight: 370.83

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528765571
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(CCC1=O)NC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC)Cl
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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