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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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