Details of the Drug

General Information of Drug (ID: DMLMXT6)

• Drug Name: Tetra-hydro-imidazo[1,5-d][1,4]oxazepin-3-yl derivative 4
• Synonyms: PMID25435285-Compound-94
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 443.5
  Topological Polar Surface Area (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C27H26FN3O2
  IUPAC Name: 1-(2,6-dimethylpyridin-4-yl)-3-(3-fluoro-4-phenylmethoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
  Canonical SMILES: CC1=CC(=CC(=N1)C)C2=C3CCOCCN3C(=N2)C4=CC(=C(C=C4)OCC5=CC=CC=C5)F
  InChI: InChI=1S/C27H26FN3O2/c1-18-14-22(15-19(2)29-18)26-24-10-12-32-13-11-31(24)27(30-26)21-8-9-25(23(28)16-21)33-17-20-6-4-3-5-7-20/h3-9,14-16H,10-13,17H2,1-2H3
  InChIKey: DNUJOEZUOUPUCH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90354590
  TTD ID: D0N9IA

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.
• [2] Novel glutamatergic drugs for the treatment of mood disorders. Neuropsychiatr Dis Treat. 2013; 9: 1101-1112.
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [4] ClinicalTrials.gov (NCT03044249) A Study of MP-101 in Dementia-Related Psychosis and/or Agitation and Aggression. U.S. National Institutes of Health.
• [5] Metabotropic glutamate receptor subtype 2 (GRM2; MGLUR2); GRM3 (MGLUR3). SciBX 3(13); doi:10.1038/scibx.2010.413. April 1 2010
• [6] LY-2140023, a prodrug of the group II metabotropic glutamate receptor agonist LY-404039 for the potential treatment of schizophrenia. Curr Opin Investig Drugs. 2010 Jul;11(7):833-45.
• [7] Synthesis, in vitro pharmacology, structure-activity relationships, and pharmacokinetics of 3-alkoxy-2-amino-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid derivatives as potent and selective group II metabotropic glutamate receptor antagonists. J Med Chem. 2004 Aug 26;47(18):4570-87.
• [8] Annual Reports in Medicinal Chemistry. Volume 47, 2012, Page(78).
• [9] Opportunities and challenges in the discovery of allosteric modulators of GPCRs for treating CNS disorders. Nat Rev Drug Discov. 2014 Sep;13(9):692-708.
• [10] MGlu2 receptor-mediated modulation of conditioned avoidance behavior in rats. European journal of pharmacology. 01/2014; 727(1).