Details of the Drug

General Information of Drug (ID: DMG9ZYP)

Drug Name

PMID17189691C42

Synonyms

GTPL6446

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)

271.27

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H13N3O3
IUPAC Name: N-(6-methylpyridin-2-yl)-2-oxo-4,5-dihydro-3H-1,3-benzoxazole-4-carboxamide
Canonical SMILES: CC1=NC(=CC=C1)NC(=O)C2CC=CC3=C2NC(=O)O3
InChI: InChI=1S/C14H13N3O3/c1-8-4-2-7-11(15-8)16-13(18)9-5-3-6-10-12(9)17-14(19)20-10/h2-4,6-7,9H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKey: ILTICRNSZLAODU-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 5 (mGluR5)	TTHS256	GRM5_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 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

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References

1	Rational design, synthesis, and structure-activity relationship of benzoxazolones: new potent mglu5 receptor antagonists based on the fenobam struc... Bioorg Med Chem Lett. 2007 Mar 1;17(5):1302-6.