965

[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid

Created:2003-06-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count75
Aromatic Bond Count24
2D diagram of 965

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Chemical Component Summary

Name[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethanoic acid
FormulaC33 H31 Cl F3 N O3
Molecular Weight582.052
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02Clc1c(cccc1CN(CCCOc2cc(ccc2)CC(=O)O)CC(c3ccccc3)c4ccccc4)C(F)(F)F
SMILESCACTVS3.352OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)C(CN(CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4
Canonical SMILESCACTVS3.352 OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)C(C[N@](CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4
InChIInChI1.03 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)
InChIKeyInChI1.03 NAXSRXHZFIBFMI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03791 
NameGW-3965
Groups experimental
DescriptionGW-3965 is a liver X receptor ligand.
SynonymsGW-3965
Categories
  • Acids, Carbocyclic
  • Amines
  • Benzene Derivatives
  • Benzyl Compounds
  • Ligands
CAS number405911-09-3

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Oxysterols receptor LXR-betaMSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTD...unknowninhibitor
Oxysterols receptor LXR-alphaMSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSA...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL59030
PubChem 447905, 72199895
ChEMBL CHEMBL59030
ChEBI CHEBI:79995