(S)-6-((1-hydroxy-3-phenylpropan-2-yl)amino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)nicotinamide - Moligand™ , Allosteric modulator of CaS receptor, CAS No.802916-30-9, Allosteric modulator of CaS receptor

CAS: 802916-30-9 Cat. No.: S608806 PubChem CID: 11410354

GRADE & PURITY Moligand™

Synonyms

BMS compound 1 | compound 18c

Storage

Room temperature

Specifications

Synonyms

BMS compound 1 | compound 18c

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of CaS receptor

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2=C(C=CC(=N2)NC(CC3=CC=CC=C3)CO)C(=O)NCCOC4=CC=CC=C4
• IUPAC Name: 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
• InChIKey: FCBOUJYKAGWYQM-DEOSSOPVSA-N
• INCHI: 1S/C32H35N3O6/c1-38-27-19-23(20-28(39-2)31(27)40-3)30-26(32(37)33-16-17-41-25-12-8-5-9-13-25)14-15-29(35-30)34-24(21-36)18-22-10-6-4-7-11-22/h4-15,19-20,24,36H,16-18,21H2,1-3H3,(H,33,37)(H,34,35)/t24-/m0/s1
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C=CC(=N2)N[C@@H](CC3=CC=CC=C3)CO)C(=O)NCCOC4=CC=CC=C4
• PubChem CID: 11410354

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Amphetamines and derivatives Nicotinamides Phenoxy compounds Methoxybenzenes Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Amphetamine or derivatives - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aminopyridine - Alkyl aryl ether - Benzenoid - Imidolactam - Monocyclic benzene moiety - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Alcohol - Organic nitrogen compound - Organic oxygen compound - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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