Details of the Drug

General Information of Drug (ID: DMRLG7Z)

Drug Name

PMID22364337C48

Synonyms

GTPL6320; BDBM50383366

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

377.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H20FN3O2
IUPAC Name: 1-butyl-4-[3-fluoro-4-(2-methylpyridin-4-yl)oxyphenyl]-2-oxopyridine-3-carbonitrile
Canonical SMILES: CCCCN1C=CC(=C(C1=O)C#N)C2=CC(=C(C=C2)OC3=CC(=NC=C3)C)F
InChI: InChI=1S/C22H20FN3O2/c1-3-4-10-26-11-8-18(19(14-24)22(26)27)16-5-6-21(20(23)13-16)28-17-7-9-25-15(2)12-17/h5-9,11-13H,3-4,10H2,1-2H3
InChIKey: IPTWXMISVLTMAV-UHFFFAOYSA-N

Cross-matching ID

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	Modulator (allosteric modulator)	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	Discovery of 1,4-disubstituted 3-cyano-2-pyridones: a new class of positive allosteric modulators of the metabotropic glutamate 2 receptor. J Med Chem. 2012 Mar 8;55(5):2388-405.