Bms-185411 , CAS No.166977-24-8

CAS: 166977-24-8 Cat. No.: B952046 Molecular Weight: 397.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C
• IUPAC Name: 4-[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
• InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
• INCHI: 1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-19(10-13-23(22)26)24(28)27-20-11-8-18(9-12-20)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)
• Molecular Weight: 397.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Aromatic anilides Naphthalenecarboxamides Benzoic acids Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - Aromatic anilide - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Naphthalene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

• Molecular Weight: 397.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 397.168 Da
• Monoisotopic Mass: 397.168 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 668.000
• 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