Details of the Drug

General Information of Drug (ID: DMQDKYI)

Drug Name

3,4'-(1H-1,2,4-triazole-3,5-diyl)dipyridine

Synonyms

CHEMBL1077387; 36770-51-1; 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole; AC1LJ7ET; SCHEMBL11592234; MolPort-002-889-160; BDBM50311281; STL442012; CCG-42398; ZINC18164784; AKOS002669464; AKOS005228430; AKOS002732698; MCULE-6941572691; FT-0749446; 3,4''-(1H-1,2,4-triazole-3,5-diyl)dipyridine; SR-01000632401-1; 3-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine; 3-(3-Pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#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: 3-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine
Canonical SMILES: C1=CC(=CN=C1)C2=NNC(=N2)C3=CC=NC=C3
InChI: InChI=1S/C12H9N5/c1-2-10(8-14-5-1)12-15-11(16-17-12)9-3-6-13-7-4-9/h1-8H,(H,15,16,17)
InChIKey: WIHUWTSKKGOEGI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 918281
CAS Number: 36770-51-1
TTD ID: D0IW5C

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.