Details of the Drug

General Information of Drug (ID: DMZ2HBL)

Drug Name
Pyrrolidine derivative 4
Synonyms PMID28067079-Compound-32
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 274.33
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H19FN2O
IUPAC Name
1-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]pentan-1-one
Canonical SMILES
CCCCC(=O)N1CCC(C1)(C#CC2=CC=CC=N2)F
InChI
InChI=1S/C16H19FN2O/c1-2-3-7-15(20)19-12-10-16(17,13-19)9-8-14-6-4-5-11-18-14/h4-6,11H,2-3,7,10,12-13H2,1H3
InChIKey
HKFZZVZBEQGITN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86291361
TTD ID
D04IGZ

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]
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.