Details of the Drug

General Information of Drug (ID: DMGU05N)

Drug Name
GSK598809
Indication
Disease Entry ICD 11 Status REF
Drug abuse 6C4G.1Z Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 481.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C22H23F4N5OS
IUPAC Name
5-[5-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
Canonical SMILES
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CC4CC4(C3)C5=C(C=C(C=C5)C(F)(F)F)F
InChI
InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
InChIKey
ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24743758
TTD ID
D03RIO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Drug abuse
ICD Disease Classification 6C4G.1Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01188967) Effectiveness of GSK598809, a Selective D3 Antagonist, Added to Cognitive Behavioral Therapy and Nicotine Replacement Therapy for Smoking Cessation and Prevention of Very Early Relapse to Smoking. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).