NCGC 84 - Moligand™ , Antagonist of NPS receptor, CAS No.N612189, Antagonist of NPS receptor

CAS: N612189 Cat. No.: N612189 PubChem CID: 44634573

GRADE & PURITY Moligand™

Synonyms

ML 154;NCGC 00185684;NCGC00185684

Storage

Room temperature

Specifications

Synonyms

ML 154;NCGC 00185684;NCGC00185684

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of NPS receptor

Names and Identifiers

• Canonical Smiles: Cc1n(C/C=C/c2ccccc2)c2[n+](c1P(=S)(c1ccccc1)c1ccccc1)cccc2
• InChIKey: VSWYSDPXUHVQCG-DTQAZKPQSA-N
• INCHI: 1S/C29H26N2PS/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25/h2-22H,23H2,1H3/q+1/b16-13+
• Isomeric SMILES: CC1=C([N+]2=CC=CC=C2N1C/C=C/C3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5
• PubChem CID: 44634573

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Styrenes Pyridinium derivatives N-substituted imidazoles Heteroaromatic compounds Organothiophosphorus compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Styrene - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Pyridinium - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Organothiophosphorus compound - Azacycle - Organophosphorus compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

NPSR1 Tchem Neuropeptide S receptor (5 Activities)

Discover Target: NPSR1

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

Chemical and Physical Properties

• Molecular Weight: 465.600 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 465.155 Da
• Monoisotopic Mass: 465.155 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 1
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1