Androgen receptor antagonist 3 , CAS No.353484-46-5

CAS: 353484-46-5 Cat. No.: A965648 Molecular Weight: 331.800

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1C=CC2C1C(NC3=C2C4=CC=CC=C4C=C3)C5=CC=CC=C5Cl
• IUPAC Name: 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
• InChIKey: NUTFFTIAYAJRGC-UHFFFAOYSA-N
• INCHI: 1S/C22H18ClN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-9,11-13,16-17,22,24H,10H2
• Molecular Weight: 331.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Benzoquinolines Naphthalenes Hydroquinolines Secondary alkylarylamines Chlorobenzenes Aralkylamines Aryl chlorides Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Benzoquinoline - Tetrahydroquinoline - Naphthalene - Chlorobenzene - Halobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azacycle - Secondary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 331.800 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 331.113 Da
• Monoisotopic Mass: 331.113 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1