Details of the Drug

General Information of Drug (ID: DMXALJE)

Drug Name	Pyrrolidine derivative 1
Synonyms	PMID28067079-Compound-29
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	300.8
	Logarithm of the Partition Coefficient (xlogp)	3.9
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C17H14ClFN2 IUPAC Name 2-[2-[1-(3-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine Canonical SMILES C1CN(CC1(C#CC2=CC=CC=N2)F)C3=CC(=CC=C3)Cl InChI InChI=1S/C17H14ClFN2/c18-14-4-3-6-16(12-14)21-11-9-17(19,13-21)8-7-15-5-1-2-10-20-15/h1-6,10,12H,9,11,13H2 InChIKey AHSZAMGYMLYSLL-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 86291149 TTD ID D0DZ0M

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.