Details of the Drug

General Information of Drug (ID: DM7G51M)

Drug Name	PMID25435285-Compound-49
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	495.9
	Logarithm of the Partition Coefficient (xlogp)	5.3
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C21H13ClF3N3O2S2 IUPAC Name 3-[3-[4-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonamide Canonical SMILES C1=CC(=CC(=C1)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=C(S3)Cl)C4=CC(=CC=C4)S(=O)(=O)N InChI InChI=1S/C21H13ClF3N3O2S2/c22-19-8-7-17(31-19)16-11-18(21(23,24)25)28-20(27-16)14-5-1-3-12(9-14)13-4-2-6-15(10-13)32(26,29)30/h1-11H,(H2,26,29,30) InChIKey PNTBWHIVXJKWAT-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 25097193 TTD ID D09OQZ

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.