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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.5
Logarithm of the Partition Coefficient (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.