Details of the Drug

General Information of Drug (ID: DMPLB3S)

Drug Name
5PAM523
Synonyms
5PAM523; SCHEMBL600403; GTPL6414; JOBPCEDWVKYVKZ-OCCSQVGLSA-N; 5-fluoro-2-{3-[(3S,6R)-1-[(4-fluorophenyl)carbonyl]-6-methylpiperidin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine; 4-fluorophenyl((2r,5s)-5-[5-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl)methanone
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) 384.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H18F2N4O2
IUPAC Name
(4-fluorophenyl)-[(2R,5S)-5-[5-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
Canonical SMILES
C[C@@H]1CC[C@@H](CN1C(=O)C2=CC=C(C=C2)F)C3=NOC(=N3)C4=NC=C(C=C4)F
InChI
InChI=1S/C20H18F2N4O2/c1-12-2-3-14(11-26(12)20(27)13-4-6-15(21)7-5-13)18-24-19(28-25-18)17-9-8-16(22)10-23-17/h4-10,12,14H,2-3,11H2,1H3/t12-,14+/m1/s1
InChIKey
JOBPCEDWVKYVKZ-OCCSQVGLSA-N
Cross-matching ID
PubChem CID
46946406
TTD ID
D07KEV

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: 6414).
2 Mechanism based neurotoxicity of mGlu5 positive allosteric modulators--development challenges for a promising novel antipsychotic target. Neuropharmacology. 2014 Jul;82:161-73.