Details of the Drug

General Information of Drug (ID: DM4K3AU)

Drug Name	PMID25435285-Compound-44
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	407.4
	Logarithm of the Partition Coefficient (xlogp)	4
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C22H16F3N5 IUPAC Name 4-[4-[6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pyrimidin-2-yl]pyridin-2-amine Canonical SMILES CC1=CC(=CC(=N1)C2=NC(=NC=C2)C3=CC(=NC=C3)N)C4=CC=C(C=C4)C(F)(F)F InChI InChI=1S/C22H16F3N5/c1-13-10-16(14-2-4-17(5-3-14)22(23,24)25)11-19(29-13)18-7-9-28-21(30-18)15-6-8-27-20(26)12-15/h2-12H,1H3,(H2,26,27) InChIKey RODNKGNVQQLSIE-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 24760659 TTD ID D06NZY

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.