Details of the Drug

General Information of Drug (ID: DMO45G3)

Drug Name	Heteroaryl-pyrazole derivative 3
Synonyms	PMID25435285-Compound-75
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	495.5
	Logarithm of the Partition Coefficient (xlogp)	3.9
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	11
Chemical Identifiers	Formula C21H17F4N5O3S IUPAC Name 3-[5-[1-(fluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide Canonical SMILES C1=CC(=CC(=C1)S(=O)(=O)N)C2=NOC(=N2)C3=C(N(N=C3)CF)CCC4=CC=C(C=C4)C(F)(F)F InChI InChI=1S/C21H17F4N5O3S/c22-12-30-18(9-6-13-4-7-15(8-5-13)21(23,24)25)17(11-27-30)20-28-19(29-33-20)14-2-1-3-16(10-14)34(26,31)32/h1-5,7-8,10-11H,6,9,12H2,(H2,26,31,32) InChIKey ZBFNZSWRIVRSIR-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 89585740 TTD ID D0K0ZX

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.