Details of the Drug

General Information of Drug (ID: DMIC86N)

• Drug Name: Quinoline derivative 9
• Synonyms: PMID25435285-Compound-99
• Drug Type: Small molecular drug
• #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
  TTD ID: D04LRT

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.