Details of the Drug

General Information of Drug (ID: DM8QK2O)

• Drug Name: 5-benzyl-1,3,4-oxadiazole-2(3H)-thione
• Synonyms: 5-benzyl-1,3,4-oxadiazole-2-thiol; 23288-90-6; 5-Benzyl-[1,3,4]oxadiazole-2-thiol; CHEMBL1164364; 5-Benzyl-1,3,4-oxadiazol-2-yl hydrosulfide; 1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)-; 2-benzyl-1,3,4-oxadiazole-5-thiol; AC1Q7GGP; 5-benzyl-1,3,4-oxadiazole-2(3H)-thione; ChemDiv2_001277; AC1M00UR; SCHEMBL7023603; SCHEMBL11835354; CTK4F1247; DTXSID60365768; MolPort-000-473-148; HMS1649K04; HMS1372M01; ZINC2379869; BDBM50320724; STK498480; CCG-21122; BBL007772; AKOS000100218; AKOS001054851; MCULE-7500395690

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); 192.24
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H8N2OS
  IUPAC Name: 5-benzyl-3H-1,3,4-oxadiazole-2-thione
  Canonical SMILES: C1=CC=C(C=C1)CC2=NNC(=S)O2
  InChI: InChI=1S/C9H8N2OS/c13-9-11-10-8(12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)
  InChIKey: ARGIBMBTIISQNH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1987817
  CAS Number: 23288-90-6
  TTD ID: D0Z8MX

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] New potent inhibitors of tyrosinase: novel clues to binding of 1,3,4-thiadiazole-2(3H)-thiones, 1,3,4-oxadiazole-2(3H)-thiones, 4-amino-1,2,4-triaz... Bioorg Med Chem. 2010 Jun 1;18(11):4042-8.