HTS01037   Click here for help

GtoPdb Ligand ID: 6736

Synonyms: compound 1 [PMID: 19754198] [1] | HTS 01037
Compound class: Synthetic organic
Comment: HTS01037 is an inhibitor of fatty acid binding proteins (FABPs), which acts as an antagonist of protein-protein interactions mediated by FABPs, in particular adipocyte FABP [1]. The compound is a useful tool for delineating a FABP function in lipid metabolism in fat cells and inflammation in macrophages.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 149.18
Molecular weight 337.01
XLogP 1.32
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)c1sc(cc1NC(=O)C=CC(=O)O)c1cccs1
Isomeric SMILES COC(=O)c1sc(cc1NC(=O)/C=C/C(=O)O)c1cccs1
InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-4-[(2-methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
Synonyms Click here for help
compound 1 [PMID: 19754198] [1] | HTS 01037
Database Links Click here for help
CAS Registry No. 682741-29-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1077990
GtoPdb PubChem SID 178103347
PubChem CID 5714537
Search Google for chemical match using the InChIKey GJODSFZNKNHKML-SNAWJCMRSA-N
Search Google for chemicals with the same backbone GJODSFZNKNHKML
SynPHARM 82981 (in complex with fatty acid binding protein 4)
UniChem Compound Search for chemical match using the InChIKey GJODSFZNKNHKML-SNAWJCMRSA-N
UniChem Connectivity Search for chemical match using the InChIKey GJODSFZNKNHKML-SNAWJCMRSA-N