Details of the Drug

General Information of Drug (ID: DMG60ET)

Drug Name
GW-3965
Synonyms
GW3965; 405911-09-3; GW 3965; UNII-6JI5YOG7RC; GW-3965; 6JI5YOG7RC; CHEMBL59030; CHEBI:79995; (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENYLETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID; 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]propoxy]phenyl]acetic acid; [3-(3-{[2-Chloro-3-(Trifluoromethyl)benzyl](2,2-Diphenylethyl)amino}propoxy)phenyl]acetic Acid; GW-3965A; 3-(3-[[2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)-amino]-propoxy}-phenyl acetic acid; GW 3965A
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 582
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H31ClF3NO3
IUPAC Name
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid
Canonical SMILES
C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4
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)
InChIKey
NAXSRXHZFIBFMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
447905
ChEBI ID
CHEMBL59030
CAS Number
405911-09-3
UNII
6JI5YOG7RC
DrugBank ID
DB03791
TTD ID
D0PL4F
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxysterols receptor LXR-alpha (NR1H3) TTECBXN NR1H3_HUMAN Inhibitor [2]
Oxysterols receptor LXR-beta (NR1H2) TTXA6PH NR1H2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-synuclein (SNCA) OTPWC1MR SYUA_HUMAN Gene/Protein Processing [3]
Carbohydrate-responsive element-binding protein (MLXIPL) OTR9MLLW MLXPL_HUMAN Gene/Protein Processing [4]
Cell division control protein 45 homolog (CDC45) OT6NNLOD CDC45_HUMAN Gene/Protein Processing [5]
Cyclin-dependent kinase 4 inhibitor B (CDKN2B) OTAG24N1 CDN2B_HUMAN Gene/Protein Processing [5]
Cyclin-dependent kinase inhibitor 2A (CDKN2A) OTN0ZWAE CDN2A_HUMAN Gene/Protein Processing [5]
DNA replication licensing factor MCM2 (MCM2) OTGGORIQ MCM2_HUMAN Gene/Protein Processing [5]
DNA replication licensing factor MCM3 (MCM3) OTOOHQPM MCM3_HUMAN Gene/Protein Processing [5]
DNA replication licensing factor MCM4 (MCM4) OT19PNNG MCM4_HUMAN Gene/Protein Processing [5]
DNA replication licensing factor MCM5 (MCM5) OTAHLB62 MCM5_HUMAN Gene/Protein Processing [5]
Dual specificity protein phosphatase CDC14A (CDC14A) OTL10OY6 CC14A_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Liver X receptor in the hippocampus: A potential novel target for the treatment of major depressive disorder Neuropharmacology. 2018 Jun;135:514-528.
2 Indazole-based liver X receptor (LXR) modulators with maintained atherosclerotic lesion reduction activity but diminished stimulation of hepatic tr... J Med Chem. 2008 Nov 27;51(22):7161-8.
3 Regulation of alpha-synuclein expression by liver X receptor ligands in vitro. Neuroreport. 2008 Nov 19;19(17):1685-9. doi: 10.1097/WNR.0b013e32831578b2.
4 Combinations of LXR and RXR agonists induce triglyceride accumulation in human HepaRG cells in a synergistic manner. Arch Toxicol. 2020 Apr;94(4):1303-1320. doi: 10.1007/s00204-020-02685-7. Epub 2020 Mar 2.
5 System analysis of cross-talk between nuclear receptors reveals an opposite regulation of the cell cycle by LXR and FXR in human HepaRG liver cells. PLoS One. 2019 Aug 22;14(8):e0220894. doi: 10.1371/journal.pone.0220894. eCollection 2019.