Details of the Drug

General Information of Drug (ID: DMA3PE7)

• Drug Name: Ethinyl-pyrazole derivative 2
• Synonyms: PMID25435285-Compound-72
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 435.4
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C20H16F3N3O3S
  IUPAC Name: 3-[2-[1-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]ethynyl]benzenesulfonamide
  Canonical SMILES: CN1C(=C(C=N1)C#CC2=CC(=CC=C2)S(=O)(=O)N)COC3=CC=C(C=C3)C(F)(F)F
  InChI: InChI=1S/C20H16F3N3O3S/c1-26-19(13-29-17-9-7-16(8-10-17)20(21,22)23)15(12-25-26)6-5-14-3-2-4-18(11-14)30(24,27)28/h2-4,7-12H,13H2,1H3,(H2,24,27,28)
  InChIKey: RTQHVIORPPJRPP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56642741
  TTD ID: D0BP6R

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.