Details of the Drug

General Information of Drug (ID: DM5WA29)

Drug Name	Pyrrolidine derivative 2
Synonyms	PMID28067079-Compound-30
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	291.3
	Logarithm of the Partition Coefficient (xlogp)	3
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C18H14FN3 IUPAC Name 3-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile Canonical SMILES C1CN(CC1(C#CC2=CC=CC=N2)F)C3=CC=CC(=C3)C#N InChI InChI=1S/C18H14FN3/c19-18(8-7-16-5-1-2-10-21-16)9-11-22(14-18)17-6-3-4-15(12-17)13-20/h1-6,10,12H,9,11,14H2 InChIKey NHUYADGCDLCNRQ-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 86291200 TTD ID D0RG9J

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	Not Available	[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.