CP-601927 - Moligand™ , Agonist of nicotinic acetylcholine receptor α2 subunit, CAS No.357425-02-6, Agonist of nicotinic acetylcholine receptor α2 subunit

CAS: 357425-02-6 Cat. No.: C609574 PubChem CID: 11498153

GRADE & PURITY Moligand™

Synonyms

AKOS040751290 | CP 601927 | BDBM50045045 | RNOBTWYQAWEZHH-JGVFFNPUSA-N | (1r,5s)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1h-1,5-methanobenzo[d]azepine | CP-601932 (free base) | (1S,8R)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene |

Storage

Room temperature

Specifications

同義語

AKOS040751290 | CP 601927 | BDBM50045045 | RNOBTWYQAWEZHH-JGVFFNPUSA-N | (1r,5s)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1h-1,5-methanobenzo[d]azepine | CP-601932 (free base) | (1S,8R)-4-(trifluoromethyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene |

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of nicotinic acetylcholine receptor α2 subunit

名前と識別子

• カノニカル・スマイル: FC(c1ccc2c(c1)[C@H]1CNC[C@@H]2C1)(F)F
• InChIKey: RNOBTWYQAWEZHH-JGVFFNPUSA-N
• INCHI: 1S/C12H12F3N/c13-12(14,15)9-1-2-10-7-3-8(6-16-5-7)11(10)4-9/h1-2,4,7-8,16H,3,5-6H2/t7-,8+/m0/s1
• 異性体SMILES: C1[C@H]2CNC[C@@H]1C3=C2C=CC(=C3)C(F)(F)F
• PubChem CID: 11498153

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Indanes Azepines Aralkylamines Piperidines Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Indane - Azepine - Aralkylamine - Piperidine - Benzenoid - Secondary amine - Secondary aliphatic amine - Azacycle - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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

関連ターゲット（人間）

CHRNA2 Tchem Neuronal acetylcholine receptor subunit alpha-2 (1 Activities)

Discover Target: CHRNA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 227.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 227.092 Da
• Monoisotopic Mass: 227.092 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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