Details of the Drug

General Information of Drug (ID: DM5E1ZJ)

• Drug Name: Pyrazole derivative 77
• Synonyms: PMID25435285-Compound-76
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 458.4
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C21H17F3N6O3
  IUPAC Name: 3-methyl-4-[5-[1-methyl-5-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzamide
  Canonical SMILES: CC1=C(C=CC(=C1)C(=O)N)C2=NOC(=N2)C3=C(N(N=C3)C)COC4=NC=C(C=C4)C(F)(F)F
  InChI: InChI=1S/C21H17F3N6O3/c1-11-7-12(18(25)31)3-5-14(11)19-28-20(33-29-19)15-9-27-30(2)16(15)10-32-17-6-4-13(8-26-17)21(22,23)24/h3-9H,10H2,1-2H3,(H2,25,31)
  InChIKey: QBSSBYCWTIBHGM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 57520392
  TTD ID: D0QM1R

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.