GRI977143   Click here for help

GtoPdb Ligand ID: 6580

Synonyms: GRI-977143
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 81.44
Molecular weight 375.09
XLogP 5.84
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=Cc1ccccc1SCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
Isomeric SMILES O=Cc1ccccc1SCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI InChI=1S/C22H17NO3S/c24-14-16-6-1-2-11-19(16)27-13-5-12-23-21(25)17-9-3-7-15-8-4-10-18(20(15)17)22(23)26/h1-4,6-11,14H,5,12-13H2
InChI Key IYUOFUODBWFCBK-UHFFFAOYSA-N
References
1. Kiss GN, Fells JI, Gupte R, Lee SC, Liu J, Nusser N, Lim KG, Ray RM, Lin FT, Parrill AL et al.. (2012)
Virtual screening for LPA2-specific agonists identifies a nonlipid compound with antiapoptotic actions.
Mol. Pharmacol., 82 (6): 1162-73. [PMID:22968304]