Details of the Drug

General Information of Drug (ID: DM3W5SM)

• Drug Name: Tetra-hydro-imidazo[1,5-d][1,4]oxazepin-3-yl derivative 1
• Synonyms: PMID25435285-Compound-91
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 445.5
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H26F3N3O2
  IUPAC Name: (6R)-1-(2,6-dimethylpyridin-4-yl)-3-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
  Canonical SMILES: CCOC1=C(C=CC(=C1)C2=NC(=C3N2C[C@H](OCC3)C)C4=CC(=NC(=C4)C)C)C(F)(F)F
  InChI: InChI=1S/C24H26F3N3O2/c1-5-31-21-12-17(6-7-19(21)24(25,26)27)23-29-22(18-10-14(2)28-15(3)11-18)20-8-9-32-16(4)13-30(20)23/h6-7,10-12,16H,5,8-9,13H2,1-4H3/t16-/m1/s1
  InChIKey: NVGWTIMTJOAYSJ-MRXNPFEDSA-N
• Cross-matching ID:
  PubChem CID: 131636309
  TTD ID: D0LI2E

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.