Details of the Drug

General Information of Drug (ID: DMEL8XU)

• Drug Name: 5-(pyridin-4-yl)-1,3,4-thiadiazole-2(3H)-thione
• Synonyms: 13581-25-4; 5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol; CHEMBL596214; 5-(4-pyridyl)-1,3,4-thiadiazole-2-thiol; 5-(pyridin-4-yl)-1,3,4-thiadiazole-2(3H)-thione; 5-pyridin-4-yl-1,3,4-thiadiazole-2-thiol; 5-mercapto-2-(pyridin-4-yl)-1,3,4-thiadiazole; 1,3,4-Thiadiazole-2(3H)-thione, 5-(4-pyridinyl)-; AC1NRXV6; 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione; SCHEMBL969939; CTK0F4035; DTXSID70415420; MolPort-002-738-405; BDBM50304604; ZINC13532584; STK328652; AKOS030229631; AKOS005174322; MCULE-1265725983; KB-243965; R9200; ST45106367

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); 195.3
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C7H5N3S2
  IUPAC Name: 5-pyridin-4-yl-3H-1,3,4-thiadiazole-2-thione
  Canonical SMILES: C1=CN=CC=C1C2=NNC(=S)S2
  InChI: InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
  InChIKey: BSPHQWQMWIUIPM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5300214
  CAS Number: 13581-25-4
  TTD ID: D02UKE

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.