Details of the Drug

General Information of Drug (ID: DM8GJCU)

Drug Name
2-(ethylthiomethyl)-5-hydroxy-4H-pyran-4-one
Synonyms CHEMBL1269349; 2-(ethylthiomethyl)-5-hydroxy-4H-pyran-4-one
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): 0 Molecular Weight (mw) 186.23
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H10O3S
IUPAC Name
2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one
Canonical SMILES
CCSCC1=CC(=O)C(=CO1)O
InChI
InChI=1S/C8H10O3S/c1-2-12-5-6-3-7(9)8(10)4-11-6/h3-4,10H,2,5H2,1H3
InChIKey
BOZGBIVLELURMD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52944229
TTD ID
D0H5XP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_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
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Kojyl thioether derivatives having both tyrosinase inhibitory and anti-inflammatory properties. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6569-71.