Details of the Drug

General Information of Drug (ID: DM0DNSV)

Drug Name

PMID21295468C47

Synonyms

GTPL6406; BDBM50337535; VU0459181-1

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)

256.3

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H16N2O2
IUPAC Name: 4-methyl-7-(phenoxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine
Canonical SMILES: CN1CCOC2=C1N=CC(=C2)COC3=CC=CC=C3
InChI: InChI=1S/C15H16N2O2/c1-17-7-8-18-14-9-12(10-16-15(14)17)11-19-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKey: XAGOQHLVLYAAMO-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	Discovery of novel positive allosteric modulators of the metabotropic glutamate receptor 5 (mGlu5). Bioorg Med Chem Lett. 2011 Mar 1;21(5):1402-6.