Details of the Drug

General Information of Drug (ID: DMBTC23)

Drug Name

Br-5MPEPy

Synonyms

Br-5MPEPy; SCHEMBL3963310; GTPL6397; CHEMBL475270

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)

273.13

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H9BrN2
IUPAC Name: 2-[2-(5-bromopyridin-3-yl)ethynyl]-5-methylpyridine
Canonical SMILES: CC1=CN=C(C=C1)C#CC2=CC(=CN=C2)Br
InChI: InChI=1S/C13H9BrN2/c1-10-2-4-13(16-7-10)5-3-11-6-12(14)9-15-8-11/h2,4,6-9H,1H3
InChIKey: IHHBVGZPZBDKRA-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)	[2]

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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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6397).
2	A close structural analog of 2-methyl-6-(phenylethynyl)-pyridine acts as a neutral allosteric site ligand on metabotropic glutamate receptor subtyp... Mol Pharmacol. 2005 Dec;68(6):1793-802.