Details of the Drug

General Information of Drug (ID: DMS1TOX)

Drug Name
Quinoline derivative 5
Synonyms PMID25435285-Compound-102
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 436.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H19F3N4O2S
IUPAC Name
4-(2-methyl-1,3-thiazol-5-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
Canonical SMILES
CC1=NC=C(S1)C2=CC(=NC3=C2C=CC(=C3)CN4CCOC(C4)C(F)(F)F)C(=O)N
InChI
InChI=1S/C20H19F3N4O2S/c1-11-25-8-17(30-11)14-7-16(19(24)28)26-15-6-12(2-3-13(14)15)9-27-4-5-29-18(10-27)20(21,22)23/h2-3,6-8,18H,4-5,9-10H2,1H3,(H2,24,28)
InChIKey
QYGZQJAQOQLFSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89554809
ChEBI ID
CHEMBL3985872
TTD ID
D09NRH
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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.