Details of the Drug

General Information of Drug (ID: DMTXZUF)

Drug Name	2-(substituted ethynyl)quinoline derivative 4
Synonyms	PMID28067079-Compound-37
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	255.27
	Logarithm of the Partition Coefficient (xlogp)	3.3
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C17H9N3 IUPAC Name 6-(2-quinolin-2-ylethynyl)pyridine-2-carbonitrile Canonical SMILES C1=CC=C2C(=C1)C=CC(=N2)C#CC3=NC(=CC=C3)C#N InChI InChI=1S/C17H9N3/c18-12-16-6-3-5-14(19-16)10-11-15-9-8-13-4-1-2-7-17(13)20-15/h1-9H InChIKey SAXYXSCAJSSRCR-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 71563215 TTD ID D0HG1W

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	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

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	mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.