amiselimod phosphate - Moligand™ , Agonist of S1P 1 receptor, CAS No.A607617, Agonist of S1P 1 receptor

CAS: A607617 Cat. No.: A607617 PubChem CID: 57704582

GRADE & PURITY Moligand™

Synonyms

amiselimod-P | MT-1303-P

Storage

Room temperature

Specifications

Synonyms

amiselimod-P | MT-1303-P

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of S1P 1 receptor

Names and Identifiers

• Canonical Smiles: CCCCCCCOc1ccc(cc1C(F)(F)F)CC[C@](COP(=O)(O)O)(CO)N
• IUPAC Name: [(2R)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
• InChIKey: OFRUGVQKZMGHHH-GOSISDBHSA-N
• INCHI: 1S/C19H31F3NO6P/c1-2-3-4-5-6-11-28-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-29-30(25,26)27/h7-8,12,24H,2-6,9-11,13-14,23H2,1H3,(H2,25,26,27)/t18-/m1/s1
• Isomeric SMILES: CCCCCCCOC1=C(C=C(C=C1)CC[C@@](CO)(COP(=O)(O)O)N)C(F)(F)F
• PubChem CID: 57704582

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phosphoethanolamines Phenoxy compounds Phenol ethers Monoalkyl phosphates Aralkylamines Alkyl aryl ethers 1,2-aminoalcohols Primary alcohols Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenol ether - Phenoxy compound - Phosphoethanolamine - Alkyl aryl ether - Monoalkyl phosphate - Aralkylamine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - 1,2-aminoalcohol - Ether - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Primary amine - Primary alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

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

Discover Target: S1PR1

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