Details of the Drug

General Information of Drug (ID: DM5NKXO)

Drug Name	Pyrrolidine derivative 5
Synonyms	PMID28067079-Compound-33
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	290.33
	Logarithm of the Partition Coefficient (xlogp)	2.6
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C16H19FN2O2 IUPAC Name butyl 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylate Canonical SMILES CCCCOC(=O)N1CCC(C1)(C#CC2=CC=CC=N2)F InChI InChI=1S/C16H19FN2O2/c1-2-3-12-21-15(20)19-11-9-16(17,13-19)8-7-14-6-4-5-10-18-14/h4-6,10H,2-3,9,11-13H2,1H3 InChIKey NCBPLEITPLWATL-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 86291332 TTD ID D0Q1WV

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.