compound 10h [PMID: 20832306]   Click here for help

GtoPdb Ligand ID: 8779

Compound class: Synthetic organic
Comment: Compound 10h is a potent inhibitor of malonyl-CoA decarboxylase [1]. Such compounds are predicted to have anti-obesity and anti-diabetic activities.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 144.99
Molecular weight 497.08
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)C1(CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)C(=O)O
Isomeric SMILES NC(=O)C1(CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)C(=O)O
InChI InChI=1S/C19H17F6N3O4S/c20-18(21,22)17(32,19(23,24)25)12-9-27-15(33-12)28-6-4-16(5-7-28,14(26)31)11-3-1-2-10(8-11)13(29)30/h1-3,8-9,32H,4-7H2,(H2,26,31)(H,29,30)
InChI Key WNFAQVLTRONMFD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-carbamoyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]benzoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1258253
GtoPdb PubChem SID 252827437
PubChem CID 52944985
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