Details of the Drug

General Information of Drug (ID: DMTJHAK)

• Drug Name: PMID25435285-Compound-26
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 361.4
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C24H15N3O
  IUPAC Name: 3-[2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
  Canonical SMILES: C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)C4=CC=CC(=C4)C#N
  InChI: InChI=1S/C24H15N3O/c25-16-19-7-4-8-20(13-19)22-15-24(28)27-23-14-18(11-12-21(23)26-22)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15H2,(H,27,28)
  InChIKey: YQYIKKPJWMTPST-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9820321
  TTD ID: D04VAE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 2 (mGluR2)	TTXJ47W	GRM2_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	1.09E-01	-0.11	-0.2
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	3.19E-01	-0.06	-0.34

References

• [1] Novel metabotropic glutamate receptor 2/3 antagonists and their therapeutic applications: a patent review (2005 - present).Expert Opin Ther Pat. 2015 Jan;25(1):69-90.