L-165041   Click here for help

GtoPdb Ligand ID: 2691

Synonyms: L165041
PDB Ligand
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 2
Rotatable bonds 12
Topological polar surface area 102.29
Molecular weight 402.17
XLogP 4.48
No. Lipinski's rules broken 1
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Canonical SMILES CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
Isomeric SMILES CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
1. Berger J, Leibowitz MD, Doebber TW, Elbrecht A, Zhang B, Zhou G, Biswas C, Cullinan CA, Hayes NS, Li Y, Tanen M, Ventre J, Wu MS, Berger GD, Mosley R, Marquis R, Santini C, Sahoo SP, Tolman RL, Smith RG, Moller DE. (1999)
Novel peroxisome proliferator-activated receptor (PPAR) gamma and PPARdelta ligands produce distinct biological effects.
J Biol Chem, 274 (10): 6718-25. [PMID:10037770]
2. Willson TM, Brown PJ, Sternbach DD, Henke BR. (2000)
The PPARs: from orphan receptors to drug discovery.
J Med Chem, 43 (4): 527-50. [PMID:10691680]