GW409544   

GtoPdb Ligand ID: 2656

Synonyms: GW 409544
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 101.66
Molecular weight 510.22
XLogP 5.58
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC(=CC(=O)c1ccccc1)NC(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
Isomeric SMILES C/C(=C/C(=O)c1ccccc1)/N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
InChI Key GGUVRMBIEPYOKL-WMVCGJOFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid
Synonyms
GW 409544
Database Links
CAS Registry No. 258345-41-4 (source: Scifinder)
ChEBI CHEBI:79990
ChEMBL Ligand CHEMBL410478
GtoPdb PubChem SID 135650335
PubChem CID 446642
RCSB PDB Ligand 544
Search Google for chemical match using the InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-N
Search Google for chemicals with the same backbone GGUVRMBIEPYOKL
Search UniChem for chemical match using the InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-N
Search UniChem for chemicals with the same backbone GGUVRMBIEPYOKL
SynPHARM 6299 (in complex with Peroxisome proliferator-activated receptor-α)
6369 (in complex with Peroxisome proliferator-activated receptor-γ)