Details of the Drug

General Information of Drug (ID: DMWXKRZ)

Drug Name	Ethynyl compound 1
Synonyms	PMID28067079-Compound-13
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	355.8
	Logarithm of the Partition Coefficient (xlogp)	2.9
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C19H18ClN3O2 IUPAC Name [5-[2-(3-chlorophenyl)ethynyl]pyrimidin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone Canonical SMILES CC1(COCCN1C(=O)C2=NC=C(C=N2)C#CC3=CC(=CC=C3)Cl)C InChI InChI=1S/C19H18ClN3O2/c1-19(2)13-25-9-8-23(19)18(24)17-21-11-15(12-22-17)7-6-14-4-3-5-16(20)10-14/h3-5,10-12H,8-9,13H2,1-2H3 InChIKey UOYREAVBKXAAFN-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 73775704 TTD ID D0IK9N

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	[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.