Details of the Drug

General Information of Drug (ID: DMHM8WJ)

Drug Name
Pyrrolidine derivative 3
Synonyms PMID28067079-Compound-31
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H17FN2O2S
IUPAC Name
2-[2-[3-fluoro-1-(3-methylsulfonylphenyl)pyrrolidin-3-yl]ethynyl]pyridine
Canonical SMILES
CS(=O)(=O)C1=CC=CC(=C1)N2CCC(C2)(C#CC3=CC=CC=N3)F
InChI
InChI=1S/C18H17FN2O2S/c1-24(22,23)17-7-4-6-16(13-17)21-12-10-18(19,14-21)9-8-15-5-2-3-11-20-15/h2-7,11,13H,10,12,14H2,1H3
InChIKey
FBIPFOUWZKBKQR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90352795
TTD ID
D01AFN

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.