Details of the Drug

General Information of Drug (ID: DMVP6CW)

Drug Name

2-Cyclopent-1-enylethynyl-pyridine

Synonyms

CHEMBL443487; 2-Cyclopent-1-enylethynyl-pyridine; 2-(cyclopent-1-enyl-ethynyl)-pyridine; BDBM50172132

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)

169.22

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H11N
IUPAC Name: 2-[2-(cyclopenten-1-yl)ethynyl]pyridine
Canonical SMILES: C1CC=C(C1)C#CC2=CC=CC=N2
InChI: InChI=1S/C12H11N/c1-2-6-11(5-1)8-9-12-7-3-4-10-13-12/h3-5,7,10H,1-2,6H2
InChIKey: PJMNINJICZHJJV-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	Cyclohexenyl- and dehydropiperidinyl-alkynyl pyridines as potent metabotropic glutamate subtype 5 (mGlu5) receptor antagonists. Bioorg Med Chem Lett. 2005 Oct 15;15(20):4589-93.