compound 13 [PMID: 17502136]   Click here for help

GtoPdb Ligand ID: 8797

Compound class: Synthetic organic
Comment: Compound 13 is reported as a potent inhibitor of both muscle and adipocyte fatty acid binding proteins (FABP3 and FABP4 respectively) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 55.76
Molecular weight 469.96
XLogP 7.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)Cl)COc1c(cccc1C(=O)O)OCc1ccc(cc1Cl)Cl
Isomeric SMILES Clc1ccc(c(c1)Cl)COc1c(cccc1C(=O)O)OCc1ccc(cc1Cl)Cl
InChI InChI=1S/C21H14Cl4O4/c22-14-6-4-12(17(24)8-14)10-28-19-3-1-2-16(21(26)27)20(19)29-11-13-5-7-15(23)9-18(13)25/h1-9H,10-11H2,(H,26,27)
InChI Key RZFRHJXGOFXNIG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,3-bis[(2,4-dichlorophenyl)methoxy]benzoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1908862
GtoPdb PubChem SID 252827455
PubChem CID 69586250
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