Details of the Drug

General Information of Drug (ID: DMIKRP6)

Drug Name

6-phenylethynyl-nicotinic acid methyl ester

Synonyms

6-phenylethynyl-nicotinic acid methyl ester; CHEMBL400735; BDBM50231751; 6-(Phenylethynyl)pyridine-3-carboxylic acid methyl ester

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)

237.25

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H11NO2
IUPAC Name: methyl 6-(2-phenylethynyl)pyridine-3-carboxylate
Canonical SMILES: COC(=O)C1=CN=C(C=C1)C#CC2=CC=CC=C2
InChI: InChI=1S/C15H11NO2/c1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,1H3
InChIKey: DRFBUAIOGNADQC-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	Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.