VPC32183   

GtoPdb Ligand ID: 2908

Synonyms: compound 10t [PMID: 15125924] [1]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key KMTDWYLEJRZIJN-HWNQJZBBSA-N
References
1. Heasley BH, Jarosz R, Lynch KR, Macdonald TL. (2004)
Initial structure-activity relationships of lysophosphatidic acid receptor antagonists: discovery of a high-affinity LPA1/LPA3 receptor antagonist.
Bioorg. Med. Chem. Lett., 14 (11): 2735-40. [PMID:15125924]