Details of the Drug

General Information of Drug (ID: DMIC86N)

Drug Name
Quinoline derivative 9
Synonyms PMID25435285-Compound-99
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 478.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H18F4N4O
IUPAC Name
4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide
Canonical SMILES
C1=CC=C2C(=C1)N=C(N2CC3=CC4=C(C=C3)C(=CC(=N4)C(=O)N)C5=CC=C(C=C5)F)CC(F)(F)F
InChI
InChI=1S/C26H18F4N4O/c27-17-8-6-16(7-9-17)19-12-22(25(31)35)32-21-11-15(5-10-18(19)21)14-34-23-4-2-1-3-20(23)33-24(34)13-26(28,29)30/h1-12H,13-14H2,(H2,31,35)
InChIKey
OOWXUDJNUOKLDH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89554776
ChEBI ID
CHEMBL3976706
TTD ID
D04LRT
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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]
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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
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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.