Details of the Drug

General Information of Drug (ID: DMCE3J0)

• Drug Name: Tetra-hydro-imidazo[1,5-d][1,4]oxazepin-3-yl derivative 6
• Synonyms: PMID25435285-Compound-96
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 460.4
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C23H20F4N4O2
  IUPAC Name: 5-[(6S)-1-(2,6-dimethylpyridin-4-yl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)benzonitrile
  Canonical SMILES: CC1=CC(=CC(=N1)C)C2=C3CCO[C@@H](CN3C(=N2)C4=CC(=C(C=C4)OC(F)(F)F)C#N)CF
  InChI: InChI=1S/C23H20F4N4O2/c1-13-7-16(8-14(2)29-13)21-19-5-6-32-18(10-24)12-31(19)22(30-21)15-3-4-20(17(9-15)11-28)33-23(25,26)27/h3-4,7-9,18H,5-6,10,12H2,1-2H3/t18-/m1/s1
  InChIKey: XEHQUSUNPCVWGP-GOSISDBHSA-N
• Cross-matching ID:
  PubChem CID: 131636416
  TTD ID: D0NE0W

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.