alkyl OMPT   

GtoPdb Ligand ID: 2913

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 22
Topological polar surface area 110.05
Molecular weight 452.27
XLogP 8.68
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC=CCCCCCCCCOCC(COP(=S)(O)O)OC
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(=S)(O)O)OC
InChI InChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m0/s1
InChI Key FEHMGBUAJYEJMW-YRBAHSOBSA-N
References
1. Qian L, Xu Y, Simper T, Jiang G, Aoki J, Umezu-Goto M, Arai H, Yu S, Mills GB, Tsukahara R et al.. (2006)
Phosphorothioate analogues of alkyl lysophosphatidic acid as LPA3 receptor-selective agonists.
ChemMedChem, 1 (3): 376-83. [PMID:16892372]