Details of the Drug

General Information of Drug (ID: DMHXMY5)

Drug Name

7-(4,6-dimethoxypyrimidin-2-yl)-2-methylquinoline

Synonyms

CHEMBL245235; 7-(4,6-dimethoxypyrimidin-2-yl)-2-methylquinoline

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

281.31

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H15N3O2
IUPAC Name: 7-(4,6-dimethoxypyrimidin-2-yl)-2-methylquinoline
Canonical SMILES: CC1=NC2=C(C=C1)C=CC(=C2)C3=NC(=CC(=N3)OC)OC
InChI: InChI=1S/C16H15N3O2/c1-10-4-5-11-6-7-12(8-13(11)17-10)16-18-14(20-2)9-15(19-16)21-3/h4-9H,1-3H3
InChIKey: BWVPGOLPFZULHO-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	Inhibitor	[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 heterobicyclic templates for novel metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2007 Jun 1;17(11):2987-91.