GW3965   Click here for help

GtoPdb Ligand ID: 2754

Synonyms: C473027 | GW 3965 | GW-3965
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GW3965 is a synthetic agonist of the liver X receptors (LXRs) α and β.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 14
Topological polar surface area 49.77
Molecular weight 581.19
XLogP 8.19
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1cccc(c1)OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
Isomeric SMILES OC(=O)Cc1cccc(c1)OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
InChI Key NAXSRXHZFIBFMI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]propoxy]phenyl]acetic acid
Synonyms Click here for help
C473027 | GW 3965 | GW-3965
Database Links Click here for help
BindingDB Ligand 19992
CAS Registry No. 405911-09​-3
ChEMBL Ligand CHEMBL59030
GtoPdb PubChem SID 135650333
PubChem CID 447905
RCSB PDB Ligand 965
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SynPHARM 6428 (in complex with Liver X receptor-α)
6435 (in complex with Liver X receptor-β)