edaglitazone   

GtoPdb Ligand ID: 8907

Synonyms: BM 131258 | BM13.1258 | R 483
Compound class: Synthetic organic
Comment: Edaglitazone is a potent and selective peroxisome proliferator-activated (PPARγ) receptor agonist [1-2].
The INN record for edaglitazone confirms a racemic mixture of stereoisomers. We show the structure without defined stereochemistry to represent the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 134.97
Molecular weight 464.09
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=O)C(S1)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
Isomeric SMILES O=C1NC(=O)C(S1)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
InChI InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
InChI Key HAAXAFNSRADSMK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
International Nonproprietary Names
INN number INN
8393 edaglitazone
Synonyms
BM 131258 | BM13.1258 | R 483
Database Links
CAS Registry No. 213411-83-7
GtoPdb PubChem SID 310264688
PubChem CID 9825701
RCSB PDB Ligand 8A7
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Tocris
Edaglitazone
Cat. No. 4784