Details of the Drug

General Information of Drug (ID: DM2VZG6)

Drug Name	PMID25435285-Compound-51
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	462.3
	Logarithm of the Partition Coefficient (xlogp)	3.5
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	12
Chemical Identifiers	Formula C21H12F6N6 IUPAC Name 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-2-yl]pyridin-2-yl]pyridin-2-amine Canonical SMILES C1=CC(=NC=C1C2=CC(=NC(=N2)C3=CC(=NC=C3)C4=CN=C(C=C4)N)C(F)(F)F)C(F)(F)F InChI InChI=1S/C21H12F6N6/c22-20(23,24)16-3-1-13(9-30-16)15-8-17(21(25,26)27)33-19(32-15)11-5-6-29-14(7-11)12-2-4-18(28)31-10-12/h1-10H,(H2,28,31) InChIKey XWOLECIBHRHRCW-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 86624638 TTD ID D0N0FA

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.