HM50316   Click here for help

GtoPdb Ligand ID: 8788

Synonyms: compound 5g [PMID: 21481589] | HM 50316
Compound class: Synthetic organic
Comment: HM50316 is a potent and selective inhibitor of human adipocyte fatty acid-binding protein [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 92.07
Molecular weight 514.11
XLogP 7.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)n1nc(cc1c1cccs1)c1ccccc1c1cccc(c1)OC(C(=O)O)(C)C
Isomeric SMILES Clc1ccc(cc1)n1nc(cc1c1cccs1)c1ccccc1c1cccc(c1)OC(C(=O)O)(C)C
InChI InChI=1S/C29H23ClN2O3S/c1-29(2,28(33)34)35-22-8-5-7-19(17-22)23-9-3-4-10-24(23)25-18-26(27-11-6-16-36-27)32(31-25)21-14-12-20(30)13-15-21/h3-18H,1-2H3,(H,33,34)
InChI Key HOACFVYJBHHSBC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[2-[1-(4-chlorophenyl)-5-thiophen-2-ylpyrazol-3-yl]phenyl]phenoxy]-2-methylpropanoic acid
Synonyms Click here for help
compound 5g [PMID: 21481589] | HM 50316
Database Links Click here for help
ChEMBL Ligand CHEMBL1782969
GtoPdb PubChem SID 252827446
PubChem CID 49872404
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Tocris
HM 50316
Cat. No. 5850