Details of the Drug

General Information of Drug (ID: DMSRYIP)

• Drug Name: PMID25435285-Compound-53
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 470.5
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C23H17F3N4O2S
  IUPAC Name: 3-[6-[6-methyl-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]pyridin-2-yl]benzenesulfonamide
  Canonical SMILES: CC1=CC(=CC(=N1)C2=CC=CC(=N2)C3=CC(=CC=C3)S(=O)(=O)N)C4=CN=C(C=C4)C(F)(F)F
  InChI: InChI=1S/C23H17F3N4O2S/c1-14-10-17(16-8-9-22(28-13-16)23(24,25)26)12-21(29-14)20-7-3-6-19(30-20)15-4-2-5-18(11-15)33(27,31)32/h2-13H,1H3,(H2,27,31,32)
  InChIKey: SNOQZNIOGMOXDJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67393923
  TTD ID: D0H2BU

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.