Details of the Drug

General Information of Drug (ID: DM5TIFH)

Drug Name	N-substituted pyrazole derivative 3
Synonyms	PMID25435285-Compound-80
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	494.4
	Logarithm of the Partition Coefficient (xlogp)	1.9
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	12
Chemical Identifiers	Formula C20H17F3N6O4S IUPAC Name [4-[5-[1-methyl-5-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide Canonical SMILES CN1C(=C(C=N1)C2=NC(=NO2)C3=CC=C(C=C3)CS(=O)(=O)N)COC4=NC=C(C=C4)C(F)(F)F InChI InChI=1S/C20H17F3N6O4S/c1-29-16(10-32-17-7-6-14(8-25-17)20(21,22)23)15(9-26-29)19-27-18(28-33-19)13-4-2-12(3-5-13)11-34(24,30)31/h2-9H,10-11H2,1H3,(H2,24,30,31) InChIKey VICSEUMXTLYERW-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 89721849 TTD ID D0WP5S

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.