Details of the Drug

General Information of Drug (ID: DMPB4L6)

• Drug Name: Quinoline derivative 4
• Synonyms: PMID25435285-Compound-101
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 474.4
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C22H18F4N6O2
  IUPAC Name: 4-(5-fluoropyridin-2-yl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
  Canonical SMILES: CC[C@@](C1=CN(N=N1)CC2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=NC=C(C=C4)F)(C(F)(F)F)O
  InChI: InChI=1S/C22H18F4N6O2/c1-2-21(34,22(24,25)26)19-11-32(31-30-19)10-12-3-5-14-15(16-6-4-13(23)9-28-16)8-18(20(27)33)29-17(14)7-12/h3-9,11,34H,2,10H2,1H3,(H2,27,33)/t21-/m1/s1
  InChIKey: HPUYYHXUYOZNBL-OAQYLSRUSA-N
• Cross-matching ID:
  PubChem CID: 89554759
  TTD ID: D03KYL

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.