Details of the Drug

General Information of Drug (ID: DM3NXMB)

Drug Name
VU0360172
Synonyms CHEMBL1684242; VU0360172; N-cyclobutyl-6-((3-fluorophenyl)ethynyl)nicotinamide; GTPL6400; SCHEMBL19411346; ZINC66138253; BDBM50337958; NCGC00379106-01; VU-0360172
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 294.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H15FN2O
IUPAC Name
N-cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
Canonical SMILES
C1CC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC(=CC=C3)F
InChI
InChI=1S/C18H15FN2O/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22)
InChIKey
NEMHWVUKNWAKTM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53318624
TTD ID
D0Z0LV

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 Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6400).
2 Discovery of novel allosteric modulators of metabotropic glutamate receptor subtype 5 reveals chemical and functional diversity and in vivo activity in rat behavioral models of anxiolytic and antipsychotic activity. Mol Pharmacol. 2010 Dec;78(6):1105-23.