Details of the Drug

General Information of Drug (ID: DMM1CKZ)

• Drug Name: 3-(5-Pyridin-2-yl-tetrazol-2-yl)-benzonitrile
• Synonyms: 507268-13-5; CHEMBL365499; 3-(5-Pyridin-2-yl-tetrazol-2-yl)-benzonitrile; 3-[5-(2-pyridinyl)-2H-tetrazol-2-yl]Benzonitrile; 3-(5-(pyridin-2-yl)-2h-tetrazol-2-yl)benzonitrile; 3-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile; SCHEMBL660355; CTK1G6179; DTXSID70436690; OGIBYDWBTRKAOL-UHFFFAOYSA-N; ZINC3962980; BDBM50151907; AKOS015995227; RP28801; DA-05371; DB-050669; KB-233258; FT-0760671; J-510771; 3-[5-(2-Pyridinyl)-2H-tetrazole-2-yl]benzonitrile; Benzonitrile, 3-[5-(2-pyridinyl)-2H-tetrazol-2-yl]-

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); 248.24
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C13H8N6
  IUPAC Name: 3-(5-pyridin-2-yltetrazol-2-yl)benzonitrile
  Canonical SMILES: C1=CC=NC(=C1)C2=NN(N=N2)C3=CC=CC(=C3)C#N
  InChI: InChI=1S/C13H8N6/c14-9-10-4-3-5-11(8-10)19-17-13(16-18-19)12-6-1-2-7-15-12/h1-8H
  InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10198811
  CAS Number: 507268-13-5
  TTD ID: D0J4HH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_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
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

References

• [1] Discovery of novel heteroarylazoles that are metabotropic glutamate subtype 5 receptor antagonists with anxiolytic activity. J Med Chem. 2004 Sep 9;47(19):4645-8. Letter