Details of the Drug

General Information of Drug (ID: DMEULBF)

• Drug Name: 1-(But-2-enylidene)thiosemicarbazide
• Synonyms: CHEMBL505588; 1-(But-2-enylidene)thiosemicarbazide; Crotonaldehyde thiosemicarbazone; 2-Butenal thiosemicarbazone; AC1O21BI; ZINC5179201; 22113-96-8; BDBM50268196

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); 143.21
  Logarithm of the Partition Coefficient (xlogp); 0.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C5H9N3S
  IUPAC Name: [(Z)-[(E)-but-2-enylidene]amino]thiourea
  Canonical SMILES: C/C=C/C=N\\NC(=S)N
  InChI: InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9/h2-4H,1H3,(H3,6,8,9)/b3-2+,7-4-
  InChIKey: OWTTWSQTSRNFHY-SWBALALESA-N
• Cross-matching ID:
  PubChem CID: 6188165
  TTD ID: D0EN7L

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] A class of potent tyrosinase inhibitors: alkylidenethiosemicarbazide compounds. Eur J Med Chem. 2009 Apr;44(4):1773-8.