VPC32183 - Moligand™ , Antagonist of LPA 1 receptor;Antagonist of LPA 3 receptor, CAS No.717110-61-7, Antagonist of LPA 1 receptor;Antagonist of LPA 3 receptor

CAS: 717110-61-7 Cat. No.: V614779 PubChem CID: 44392752

GRADE & PURITY Moligand™

Synonyms

compound 10t

Storage

Room temperature

Specifications

Synonyms

compound 10t

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of LPA 1 receptor;Antagonist of LPA 3 receptor

Names and Identifiers

• Canonical Smiles: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(cc1)OCc1cccnc1)COP(=O)(O)O
• IUPAC Name: (9Z)-octadec-9-enamido]-3-[4-(pyridin-3-ylmethoxy)phenyl]propoxy]phosphonic acid
• InChIKey: KMTDWYLEJRZIJN-HWNQJZBBSA-N
• INCHI: 1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33(36)35-31(28-41-42(37,38)39)25-29-20-22-32(23-21-29)40-27-30-18-17-24-34-26-30/h9-10,17-18,20-24,26,31H,2-8,11-16,19,25,27-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m1/s1
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC1=CC=C(C=C1)OCC2=CN=CC=C2)COP(=O)(O)O
• PubChem CID: 44392752

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Phosphoethanolamines Phenoxy compounds Phenol ethers Monoalkyl phosphates Alkyl aryl ethers Pyridines and derivatives N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amphetamine or derivatives - Phenoxy compound - Phenol ether - Phosphoethanolamine - Alkyl aryl ether - Monoalkyl phosphate - Fatty amide - N-acyl-amine - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Alkyl phosphate - Fatty acyl - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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)

LPAR3 Tchem Lysophosphatidic acid receptor 3 (2 Activities)

Discover Target: LPAR3

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

LPAR1 Tchem Lysophosphatidic acid receptor 1 (2 Activities)

Discover Target: LPAR1

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

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

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

Mechanisms of Action