AGN 196996 - ≥99% , CAS No.958295-17-5

CAS: 958295-17-5 Cat. No.: A651971 Molecular Weight: 482.32 PubChem CID: 24785198

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AGN 196996 is a potent and selective RARα antagonist with Ki value of 2 nM; little binding affinity for RARβ(Ki=1087 nM) and RARγ(Ki=8523 nM).IC50 value: 2 nM(Ki)Target: RARα antagonistAGN 196996 shows no activity in transactivation assays, but instead block the gene transcriptional activity induced by ATRA and other RAR agonists.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

AGN 196996 is a potent and selective RARα antagonist with Ki value of 2 nM; little binding affinity for RARβ(Ki=1087 nM) and RARγ(Ki=8523 nM).\nIC50 value: 2 nM(Ki)\nTarget: RARα antagonist\nAGN 196996 shows no activity in transactivation assays, but inst

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

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C=C1Br)C(=O)NC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C
• IUPAC Name: 4-[[3-bromo-4-ethoxy-5-(4-methylbenzoyl)benzoyl]amino]benzoic acid
• InChIKey: BUGXGZOGQGUTBC-UHFFFAOYSA-N
• INCHI: 1S/C24H20BrNO5/c1-3-31-22-19(21(27)15-6-4-14(2)5-7-15)12-17(13-20(22)25)23(28)26-18-10-8-16(9-11-18)24(29)30/h4-13H,3H2,1-2H3,(H,26,28)(H,29,30)
• Isomeric SMILES: CCOC1=C(C=C(C=C1Br)C(=O)NC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C
• PubChem CID: 24785198
• Molecular Weight: 482.32

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: Benzophenones Aryl-phenylketones Diphenylmethanes 3-halobenzoic acids and derivatives Benzamides Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Toluenes Alkyl aryl ethers Bromobenzenes Aryl bromides Secondary carboxylic acid amides Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzophenone - Aryl-phenylketone - Diphenylmethane - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Toluene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ketone - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen 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

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (518.33 mM; Need ultrasonic)
• Molecular Weight: 482.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 481.052 Da
• Monoisotopic Mass: 481.052 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 640.000
• 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