Details of the Drug

General Information of Drug (ID: DM4U0L1)

• Drug Name: Hexanoic acid 2,5-diphenyl-thiazol-4-yl ester
• Synonyms: CHEMBL67589; Hexanoic acid 2,5-diphenyl-thiazol-4-yl ester; BDBM50012391; Hexanoic acid 2,5-diphenyl-4-thiazolyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 351.5
  Logarithm of the Partition Coefficient (xlogp); 6.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H21NO2S
  IUPAC Name: (2,5-diphenyl-1,3-thiazol-4-yl) hexanoate
  Canonical SMILES: CCCCCC(=O)OC1=C(SC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
  InChI: InChI=1S/C21H21NO2S/c1-2-3-6-15-18(23)24-20-19(16-11-7-4-8-12-16)25-21(22-20)17-13-9-5-10-14-17/h4-5,7-14H,2-3,6,15H2,1H3
  InChIKey: HQKAVFKKTZEFLJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15691796
  TTD ID: D0T8TS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

References

• [1] 4-hydroxythiazole inhibitors of 5-lipoxygenase. J Med Chem. 1991 Jul;34(7):2158-65.