anti-BrP-LPA   Click here for help

GtoPdb Ligand ID: 6987

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 20
Topological polar surface area 113.87
Molecular weight 486.17
XLogP 6.67
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCC(=O)OCC(CC(P(=O)(O)O)Br)O
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](P(=O)(O)O)Br)O
InChI InChI=1S/C20H40BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19+/m0/s1
InChI Key HLVKVWDSLLFMSX-RBUKOAKNSA-N
References
1. Zhang H, Xu X, Gajewiak J, Tsukahara R, Fujiwara Y, Liu J, Fells JI, Perygin D, Parrill AL, Tigyi G et al.. (2009)
Dual activity lysophosphatidic acid receptor pan-antagonist/autotaxin inhibitor reduces breast cancer cell migration in vitro and causes tumor regression in vivo.
Cancer Res., 69 (13): 5441-9. [PMID:19509223]