Details of the Drug

General Information of Drug (ID: DM9YD0Q)

Drug Name

Diazepinone derivative 1

Synonyms

PMID28067079-Compound-84

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Patented	[1]
Reflux disease	DA22	Patented	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

322.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H18N2O3
IUPAC Name: 9-methoxy-2-(5-methylfuran-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Canonical SMILES: CC1=CC=C(O1)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4OC
InChI: InChI=1S/C19H18N2O3/c1-12-6-7-18(24-12)15-10-16-13-4-3-5-17(23-2)14(13)8-9-21(16)19(22)11-20-15/h3-7,10H,8-9,11H2,1-2H3
InChIKey: JTMQTEDUASKITJ-UHFFFAOYSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Modulator	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Parkinson disease

ICD Disease Classification

8A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.