Details of the Drug

General Information of Drug (ID: DM7M1RZ)

• Drug Name: 5-hydroxy-2-(propylthiomethyl)-4H-pyran-4-one
• Synonyms: CHEMBL1269350; 5-hydroxy-2-(propylthiomethyl)-4H-pyran-4-one

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 200.26
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H12O3S
  IUPAC Name: 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one
  Canonical SMILES: CCCSCC1=CC(=O)C(=CO1)O
  InChI: InChI=1S/C9H12O3S/c1-2-3-13-6-7-4-8(10)9(11)5-12-7/h4-5,11H,2-3,6H2,1H3
  InChIKey: DKYLUTJQQPXXLM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23273746
  TTD ID: D0X9DP

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 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

References

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