GW4064   Click here for help

GtoPdb Ligand ID: 2743

Synonyms: C412815 | GW-4064
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 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 72.56
Molecular weight 541.06
XLogP 8.87
No. Lipinski's rules broken 1
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Canonical SMILES Clc1cc(ccc1C=Cc1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
Isomeric SMILES Clc1cc(ccc1/C=C/c1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
Synonyms Click here for help
C412815 | GW-4064
Database Links Click here for help
BindingDB Ligand 21724
CAS Registry No. 278779-30​-9
ChEMBL Ligand CHEMBL318457
GtoPdb PubChem SID 135650334
PubChem CID 9893571
RCSB PDB Ligand 64, 064
Search Google for chemical match using the InChIKey BYTNEISLBIENSA-MDZDMXLPSA-N
Search Google for chemicals with the same backbone BYTNEISLBIENSA
SynPHARM 6414 (in complex with Farnesoid X receptor)
UniChem Compound Search for chemical match using the InChIKey BYTNEISLBIENSA-MDZDMXLPSA-N
UniChem Connectivity Search for chemical match using the InChIKey BYTNEISLBIENSA-MDZDMXLPSA-N

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GW 4064 (links to external site)
Cat. No. 2473