GW4064   

GtoPdb Ligand ID: 2743

Synonyms: C412815 | GW-4064
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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+
InChI Key BYTNEISLBIENSA-MDZDMXLPSA-N
Classification
Compound class Synthetic organic
IUPAC Name
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
C412815 | GW-4064
Database Links
BindingDB Ligand 21724
CAS Registry No. 278779-30​-9
ChEMBL Ligand CHEMBL318457
GtoPdb PubChem SID 135650334
NURSA Ligand 10.1621/9DPJDO7EKM
PubChem CID 9893571
RCSB PDB Ligand 064, 64
Search Google for chemical match using the InChIKey BYTNEISLBIENSA-MDZDMXLPSA-N
Search Google for chemicals with the same backbone BYTNEISLBIENSA
Search UniChem for chemical match using the InChIKey BYTNEISLBIENSA-MDZDMXLPSA-N
Search UniChem for chemicals with the same backbone BYTNEISLBIENSA
SynPHARM 6414 (in complex with Farnesoid X receptor)

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Tocris
GW 4064
Cat. No. 2473