Details of the Drug

General Information of Drug (ID: DMA2Y74)

Drug Name

PMID20409708C34

Synonyms

GTPL6321; BDBM50318313

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)

350.4

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H22N2O3
IUPAC Name: 3-[(5S)-5-[(4-tert-butylphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC[C@@H]2CN(C(=O)O2)C3=CC=CC(=C3)C#N
InChI: InChI=1S/C21H22N2O3/c1-21(2,3)16-7-9-18(10-8-16)25-14-19-13-23(20(24)26-19)17-6-4-5-15(11-17)12-22/h4-11,19H,13-14H2,1-3H3/t19-/m0/s1
InChIKey: YFJUDGZIRPWFBS-IBGZPJMESA-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	3-Aryl-5-phenoxymethyl-1,3-oxazolidin-2-ones as positive allosteric modulators of mGluR2 for the treatment of schizophrenia: Hit-to-lead efforts. Bioorg Med Chem Lett. 2010 May 15;20(10):3129-33.