Details of the Drug

General Information of Drug (ID: DMXD8L1)

Drug Name	PMID25435285-Compound-52
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	461.4
	Logarithm of the Partition Coefficient (xlogp)	4.5
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	11
Chemical Identifiers	Formula C22H13F6N5 IUPAC Name 5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-2-yl]phenyl]pyridin-2-amine Canonical SMILES C1=CC(=CC(=C1)C2=NC(=CC(=N2)C(F)(F)F)C3=CN=C(C=C3)C(F)(F)F)C4=CN=C(C=C4)N InChI InChI=1S/C22H13F6N5/c23-21(24,25)17-6-4-15(11-30-17)16-9-18(22(26,27)28)33-20(32-16)13-3-1-2-12(8-13)14-5-7-19(29)31-10-14/h1-11H,(H2,29,31) InChIKey RUFVODIMOVLNAI-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 25096944 TTD ID D0O9TL

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.