T2328 - Moligand™ , Antagonist of NK 1 receptor, CAS No.408372-05-4, Antagonist of NK 1 receptor

CAS: 408372-05-4 Cat. No.: T614294 PubChem CID: 10158788

GRADE & PURITY Moligand™

Synonyms

T 2328;T-2328

Storage

Room temperature

Specifications

同義語

T 2328;T-2328

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of NK 1 receptor

名前と識別子

• カノニカル・スマイル: COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)c1ccc(cc1F)C#N
• IUPAC Name: 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile
• InChIKey: BJOOHYLOKXAENV-AHWVRZQESA-N
• INCHI: 1S/C26H26FN3O/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3/t24-,26-/m0/s1
• 異性体SMILES: COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C#N)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4
• PubChem CID: 10158788

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Phenylpiperidines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Benzonitriles Alkyl aryl ethers Aminopiperidines Fluorobenzenes Aralkylamines Aryl fluorides Nitriles Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenylcarbonitrile - Phenylpiperidine - Phenol ether - Phenylmethylamine - Phenoxy compound - Benzylamine - Benzonitrile - Methoxybenzene - Anisole - Halobenzene - Fluorobenzene - Aralkylamine - Alkyl aryl ether - 3-aminopiperidine - Aryl halide - Aryl fluoride - Piperidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Organooxygen compound - Organic oxygen compound - Amine - Cyanide - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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

関連ターゲット（人間）

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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