VPC03090-P - Moligand™ , Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptor, CAS No.V614776, Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptor

CAS: V614776 Cat. No.: V614776 PubChem CID: 73755254

GRADE & PURITY Moligand™

Synonyms

VPC 03090-P;VPC-03090-P

Storage

Room temperature

Specifications

Synonyms

VPC 03090-P;VPC-03090-P

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptor

Names and Identifiers

• Canonical Smiles: CCCCCCCCc1cccc(c1)C1CC(C1)(N)COP(=O)(O)O
• IUPAC Name: [1-amino-3-(3-octylphenyl)cyclobutyl]methyl dihydrogen phosphate
• InChIKey: LNMFICMTNRORPU-UHFFFAOYSA-N
• INCHI: 1S/C19H32NO4P/c1-2-3-4-5-6-7-9-16-10-8-11-17(12-16)18-13-19(20,14-18)15-24-25(21,22)23/h8,10-12,18H,2-7,9,13-15,20H2,1H3,(H2,21,22,23)
• Isomeric SMILES: CCCCCCCCC1=CC(=CC=C1)C2CC(C2)(COP(=O)(O)O)N
• PubChem CID: 73755254

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphoethanolamines
• Alternative Parents: Monoalkyl phosphates Aralkylamines Benzene and substituted derivatives Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phosphoethanolamine - Monoalkyl phosphate - Aralkylamine - Monocyclic benzene moiety - Alkyl phosphate - Benzenoid - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
• 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)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (2 Activities)

Discover Target: S1PR5

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

S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (2 Activities)

Discover Target: S1PR4

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

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (0 Activities)

Discover Target: S1PR1

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

S1PR3 Tclin Sphingosine 1-phosphate receptor 3 (0 Activities)

Discover Target: S1PR3

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