Details of the Drug

General Information of Drug (ID: DMDPKCM)

Drug Name

N-cyclopentyl-6-(2-phenylethynyl)nicotinamide

Synonyms

CHEMBL551958; N-cyclopentyl-6-(2-phenylethynyl)nicotinamide

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)

290.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H18N2O
IUPAC Name: N-cyclopentyl-6-(2-phenylethynyl)pyridine-3-carboxamide
Canonical SMILES: C1CCC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC=CC=C3
InChI: InChI=1S/C19H18N2O/c22-19(21-18-8-4-5-9-18)16-11-13-17(20-14-16)12-10-15-6-2-1-3-7-15/h1-3,6-7,11,13-14,18H,4-5,8-9H2,(H,21,22)
InChIKey: GKYRUZWYDPUSOV-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 a potent and brain penetrant mGluR5 positive allosteric modulator. Bioorg Med Chem Lett. 2009 Jun 15;19(12):3275-8.