1-arylmethylpyrrolidin-2-yl ethanol amine - Moligand™ , Antagonist of CaS receptor, CAS No.A607083, Antagonist of CaS receptor

CAS: A607083 Cat. No.: A607083 PubChem CID: 44405854

GRADE & PURITY Moligand™

Synonyms

compound 26a

Storage

Room temperature

Specifications

Synonyms

compound 26a

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CaS receptor

Names and Identifiers

• Canonical Smiles: N#Cc1cccc(c1)CN1CCC[C@@H]1[C@@H](CNC(Cc1cc2c(s1)cccc2)(C)C)O
• IUPAC Name: 3-{[(2R)-2-[(1R)-2-{[1-(1-benzothiophen-2-yl)-2-methylpropan-2-yl]amino}-1-hydroxyethyl]pyrrolidin-1-yl]methyl}benzonitrile
• InChIKey: HCLQARMRCPEALF-DNQXCXABSA-N
• INCHI: 1S/C26H31N3OS/c1-26(2,15-22-14-21-9-3-4-11-25(21)31-22)28-17-24(30)23-10-6-12-29(23)18-20-8-5-7-19(13-20)16-27/h3-5,7-9,11,13-14,23-24,28,30H,6,10,12,15,17-18H2,1-2H3/t23-,24-/m1/s1
• Isomeric SMILES: CC(C)(CC1=CC2=CC=CC=C2S1)NC[C@H]([C@H]3CCCN3CC4=CC(=CC=C4)C#N)O
• PubChem CID: 44405854

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Phenylmethylamines Benzylamines Benzonitriles 2,3,5-trisubstituted thiophenes Aralkylamines N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Nitriles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzonitrile - Benzylamine - Phenylmethylamine - 2,3,5-trisubstituted thiophene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Thiophene - Pyrrolidine - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Secondary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Secondary amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Associated Targets(Human)

CASR Tclin Extracellular calcium-sensing receptor (1 Activities)

Discover Target: CASR

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

Mechanisms of Action