Details of the Drug

General Information of Drug (ID: DMIG0TQ)

• Drug Name: Heteroaryl-pyrazole derivative 2
• Synonyms: PMID25435285-Compound-74
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 479.4
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C20H16F3N5O4S
  IUPAC Name: 3-[5-[1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
  Canonical SMILES: CN1C(=C(C=N1)C2=NC(=NO2)C3=CC(=CC=C3)S(=O)(=O)N)COC4=CC=C(C=C4)C(F)(F)F
  InChI: InChI=1S/C20H16F3N5O4S/c1-28-17(11-31-14-7-5-13(6-8-14)20(21,22)23)16(10-25-28)19-26-18(27-32-19)12-3-2-4-15(9-12)33(24,29)30/h2-10H,11H2,1H3,(H2,24,29,30)
  InChIKey: ZHBWEWSSDGSLAK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89585736
  TTD ID: D03PRA

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.