GW409544   Click here for help

GtoPdb Ligand ID: 2656

Synonyms: GW 409544
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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 Click here for help
GW 409544
Database Links Click here for help
CAS Registry No. 258345-41-4 (source: Scifinder)
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
SynPHARM 6299 (in complex with Peroxisome proliferator-activated receptor-α)
6369 (in complex with Peroxisome proliferator-activated receptor-γ)
UniChem Compound Search for chemical match using the InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-N
UniChem Connectivity Search for chemical match using the InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-N