Details of the Drug

General Information of Drug (ID: DMOY5EK)

Drug Name	2-(substituted ethynyl)quinoline derivative 1
Synonyms	PMID28067079-Compound-34
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	259.3
	Logarithm of the Partition Coefficient (xlogp)	4.2
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	2
Chemical Identifiers	Formula C18H13NO IUPAC Name 5-methoxy-2-(2-phenylethynyl)quinoline Canonical SMILES COC1=CC=CC2=C1C=CC(=N2)C#CC3=CC=CC=C3 InChI InChI=1S/C18H13NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3 InChIKey JKTIXUXRNOXCFC-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 71562840 TTD ID D0PJ8X

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

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