Details of the Drug

General Information of Drug (ID: DMVBPGI)

Drug Name
Quinoline derivative 6
Synonyms PMID25435285-Compound-103
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H20F3N5O2
IUPAC Name
4-(1-methylpyrazol-4-yl)-7-[[(2R)-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
Canonical SMILES
CN1C=C(C=N1)C2=CC(=NC3=C2C=CC(=C3)CN4CCO[C@H](C4)C(F)(F)F)C(=O)N
InChI
InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m1/s1
InChIKey
PUIAIYDBFPDZPF-GOSISDBHSA-N
Cross-matching ID
PubChem CID
89554734
ChEBI ID
CHEMBL4109210
TTD ID
D0OT4O
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 2 (mGluR2) TTXJ47W GRM2_HUMAN Antagonist [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 2 (mGluR2) DTT GRM2 1.09E-01 -0.11 -0.2
Metabotropic glutamate receptor 2 (mGluR2) DTT GRM2 3.19E-01 -0.06 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel metabotropic glutamate receptor 2/3 antagonists and their therapeutic applications: a patent review (2005 - present).Expert Opin Ther Pat. 2015 Jan;25(1):69-90.