VPC32183   Click here for help

GtoPdb Ligand ID: 2908

Synonyms: compound 10t [PMID: 15125924] [1]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 25
Topological polar surface area 127.79
Molecular weight 602.35
XLogP 8.32
No. Lipinski's rules broken 2
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)OCc1cccnc1)COP(=O)(O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(cc1)OCc1cccnc1)COP(=O)(O)O
InChI 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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LPA1 receptor Hs Antagonist Antagonist 7.8 pKi - 1
pKi 7.8 [1]
LPA1 receptor Mm Antagonist Antagonist 7.0 pIC50 - 1
pIC50 7.0 (IC50 1.09x10-7 M) [1]
LPA3 receptor Hs Antagonist Antagonist 6.8 pIC50 - 1
pIC50 6.8 [1]
pIC50 6.8 (IC50 1.75x10-7 M) [1]