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
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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)
1. Collins JL, Fivush AM, Watson MA, Galardi CM, Lewis MC, Moore LB, Parks DJ, Wilson JG, Tippin TK, Binz JG, Plunket KD, Morgan DG, Beaudet EJ, Whitney KD, Kliewer SA, Willson TM. (2002)
Identification of a nonsteroidal liver X receptor agonist through parallel array synthesis of tertiary amines.
J Med Chem, 45 (10): 1963-6. [PMID:11985463]
2. Herold M, Breuer J, Hucke S, Knolle P, Schwab N, Wiendl H, Klotz L. (2017)
Liver X receptor activation promotes differentiation of regulatory T cells.
PLoS ONE, 12 (9): e0184985. [PMID:28926619]