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
• #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 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

References

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