Details of the Drug

General Information of Drug (ID: DMS1TOX)

• Drug Name: Quinoline derivative 5
• Synonyms: PMID25435285-Compound-102
• Drug Type: Small molecular drug
• #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
  TTD ID: D09NRH

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 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

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.