Details of the Drug

General Information of Drug (ID: DMPTZ69)

Drug Name

Diazepinone derivative 3

Synonyms

PMID28067079-Compound-86

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

324.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H16N2O2S
IUPAC Name: 9-methoxy-2-thiophen-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Canonical SMILES: COC1=CC=CC2=C1CCN3C2=CC(=NCC3=O)C4=CC=CS4
InChI: InChI=1S/C18H16N2O2S/c1-22-16-5-2-4-12-13(16)7-8-20-15(12)10-14(19-11-18(20)21)17-6-3-9-23-17/h2-6,9-10H,7-8,11H2,1H3
InChIKey: ZCPJZMIIRATEAI-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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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