Details of the Drug

General Information of Drug (ID: DMQ027F)

Drug Name
Tetra-hydro-pyrazolopyrazine derivative 2
Synonyms PMID28067079-Compound-68
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 374.8
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H13ClF2N4O
IUPAC Name
(3-chloro-5-fluorophenyl)-[2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
Canonical SMILES
C1CN2C(=CC(=N2)C3=NC=C(C=C3)F)CN1C(=O)C4=CC(=CC(=C4)Cl)F
InChI
InChI=1S/C18H13ClF2N4O/c19-12-5-11(6-14(21)7-12)18(26)24-3-4-25-15(10-24)8-17(23-25)16-2-1-13(20)9-22-16/h1-2,5-9H,3-4,10H2
InChIKey
PAVOURBCAONWKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
137662068
TTD ID
D0D3GL

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 [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.