Details of the Drug

General Information of Drug (ID: DM6CBTE)

• Drug Name: 3,5-di(pyridin-4-yl)-1H-1,2,4-triazole
• Synonyms: 4329-78-6; CHEMBL1078978; 4,4'-(1H-1,2,4-triazole-3,5-diyl)dipyridine; 3,5-DI(4-pyridyl)-1,2,4-triazole; 3,5-bis(pyridin-4-yl)-1,2,4-triazole; AC1M7KCV; 3,5-di(pyridin-4-yl)-1H-1,2,4-triazole; MLS000999673; 4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine; SCHEMBL10000033; CTK1D2724; QUKGHTHKDNHSOX-UHFFFAOYSA-; DTXSID00368692; QUKGHTHKDNHSOX-UHFFFAOYSA-N; MolPort-000-263-064; ZINC8048404; BDBM50311280; STK246494; AKOS002269457; AKOS001080808; MCULE-5677308017; 3,5-bis(4-pyridyl)-1,2,4-triazole; SMR000498789; ST092086

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); 223.23
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C12H9N5
  IUPAC Name: 4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyridine
  Canonical SMILES: C1=CN=CC=C1C2=NC(=NN2)C3=CC=NC=C3
  InChI: InChI=1S/C12H9N5/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-8H,(H,15,16,17)
  InChIKey: QUKGHTHKDNHSOX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2443499
  CAS Number: 4329-78-6
  TTD ID: D0ZC8K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[1]

References

• [1] Discovery of 3-(2-cyano-4-pyridyl)-5-(4-pyridyl)-1,2,4-triazole, FYX-051 - a xanthine oxidoreductase inhibitor for the treatment of hyperuricemia [... Bioorg Med Chem Lett. 2009 Nov 1;19(21):6225-9.