Details of the Drug

General Information of Drug (ID: DM92F1C)

Drug Name	PMID25435285-Compound-47
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	525.5
	Logarithm of the Partition Coefficient (xlogp)	5.3
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C27H22F3N3O3S IUPAC Name N-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pyridin-2-yl]phenyl]sulfonylpropanamide Canonical SMILES CCC(=O)NS(=O)(=O)C1=CC=CC(=C1)C2=NC(=CC=C2)C3=NC(=CC(=C3)C4=CC=C(C=C4)C(F)(F)F)C InChI InChI=1S/C27H22F3N3O3S/c1-3-26(34)33-37(35,36)22-7-4-6-19(15-22)23-8-5-9-24(32-23)25-16-20(14-17(2)31-25)18-10-12-21(13-11-18)27(28,29)30/h4-16H,3H2,1-2H3,(H,33,34) InChIKey OCTDFPIPOMIKKG-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 24760017 TTD ID D0I6LO

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.