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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:79995
CAS Number: 405911-09-3
UNII: 6JI5YOG7RC
DrugBank ID: DB03791
TTD ID: D0PL4F

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Alpha-synuclein (SNCA)	OTPWC1MR	SYUA_HUMAN	Gene/Protein Processing	[3]
Apolipoprotein E (APOE)	OTFOWL2H	APOE_HUMAN	Gene/Protein Processing	[4]
ATP-binding cassette sub-family G member 1 (ABCG1)	OT5BG6MK	ABCG1_HUMAN	Gene/Protein Processing	[4]
Carbohydrate-responsive element-binding protein (MLXIPL)	OTR9MLLW	MLXPL_HUMAN	Gene/Protein Processing	[5]
Cell division control protein 45 homolog (CDC45)	OT6NNLOD	CDC45_HUMAN	Gene/Protein Processing	[6]
Cholesterol side-chain cleavage enzyme, mitochondrial (CYP11A1)	OT2NV3AN	CP11A_HUMAN	Gene/Protein Processing	[4]
Cholesteryl ester transfer protein (CETP)	OTAGPPOE	CETP_HUMAN	Gene/Protein Processing	[7]
Cyclin-dependent kinase 2 (CDK2)	OTB5DYYZ	CDK2_HUMAN	Gene/Protein Processing	[6]
Cyclin-dependent kinase 4 inhibitor B (CDKN2B)	OTAG24N1	CDN2B_HUMAN	Gene/Protein Processing	[6]
Cyclin-dependent kinase inhibitor 2A (CDKN2A)	OTN0ZWAE	CDN2A_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	Inhibition of progesterone production in human luteinized granulosa cells treated with LXR agonists. Mol Hum Reprod. 2007 Jun;13(6):373-9.
5	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.
6	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.
7	LXR-activating oxysterols induce the expression of inflammatory markers in endothelial cells through LXR-independent mechanisms. Atherosclerosis. 2009 Nov;207(1):38-44.