Details of the Drug

General Information of Drug (ID: DM5WRJX)

Drug Name
GSK-677954
Synonyms SCHEMBL2065429
Indication
Disease Entry ICD 11 Status REF
Non-alcoholic fatty liver disease DB92 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 671.8
Logarithm of the Partition Coefficient (xlogp) 8.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C34H36F3N3O4S2
IUPAC Name
2-ethyl-2-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]butanoic acid
Canonical SMILES
CCC(CC)(C(=O)O)OC1=CC=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)N4CCN(CC4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C34H36F3N3O4S2/c1-4-33(5-2,32(41)42)44-27-14-16-28(17-15-27)45-22-29-30(38-31(46-29)23-6-8-24(9-7-23)34(35,36)37)40-20-18-39(19-21-40)25-10-12-26(43-3)13-11-25/h6-17H,4-5,18-22H2,1-3H3,(H,41,42)
InChIKey
COHCTXOFKQXTRQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56603715
TTD ID
D0S6KX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor alpha (PPARA) TTJ584C PPARA_HUMAN Agonist [1]
Peroxisome proliferator-activated receptor delta (PPARD) TT2JWF6 PPARD_HUMAN Agonist [1]
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-alcoholic fatty liver disease
ICD Disease Classification DB92
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) DTT PPARG 2.41E-01 -0.06 -0.25
Peroxisome proliferator-activated receptor delta (PPARD) DTT PPARD 3.78E-01 9.87E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for non-alcoholic fatty liver disease. Expert Opin Emerg Drugs. 2008 Mar;13(1):145-58.