Details of the Drug

General Information of Drug (ID: DML48NA)

Drug Name	PMID25435285-Compound-50
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	496.4
	Logarithm of the Partition Coefficient (xlogp)	2.7
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	12
Chemical Identifiers	Formula C20H13F5N6O2S IUPAC Name 3-[1-[4-(difluoromethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-2-yl]imidazol-4-yl]benzenesulfonamide Canonical SMILES C1=CC(=CC(=C1)S(=O)(=O)N)C2=CN(C=N2)C3=NC(=CC(=N3)C(F)F)C4=CN=C(C=C4)C(F)(F)F InChI InChI=1S/C20H13F5N6O2S/c21-18(22)15-7-14(12-4-5-17(27-8-12)20(23,24)25)29-19(30-15)31-9-16(28-10-31)11-2-1-3-13(6-11)34(26,32)33/h1-10,18H,(H2,26,32,33) InChIKey OGTCWWKKFTYEFV-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 67393308 TTD ID D0YZ7D

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.