Details of the Drug

General Information of Drug (ID: DM87DOX)

Drug Name	Ethinyl-pyrazole derivative 3
Synonyms	PMID25435285-Compound-73
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	412.9
	Logarithm of the Partition Coefficient (xlogp)	3
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C20H17ClN4O2S IUPAC Name 4-[2-[5-(5-chloro-1,3-dihydroisoindol-2-yl)-1-methylpyrazol-4-yl]ethynyl]benzenesulfonamide Canonical SMILES CN1C(=C(C=N1)C#CC2=CC=C(C=C2)S(=O)(=O)N)N3CC4=C(C3)C=C(C=C4)Cl InChI InChI=1S/C20H17ClN4O2S/c1-24-20(25-12-16-6-7-18(21)10-17(16)13-25)15(11-23-24)5-2-14-3-8-19(9-4-14)28(22,26)27/h3-4,6-11H,12-13H2,1H3,(H2,22,26,27) InChIKey CAOKQZMINRCCBM-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 56642739 TTD ID D0B6DN

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.