Details of the Drug

General Information of Drug (ID: DMLIW1X)

Drug Name	Quinoline derivative 8
Synonyms	PMID25435285-Compound-98
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	437.4
	Logarithm of the Partition Coefficient (xlogp)	2.1
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C20H19F4N5O2 IUPAC Name 8-fluoro-4-(1-methylpyrazol-4-yl)-7-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide Canonical SMILES CN1C=C(C=N1)C2=CC(=NC3=C2C=CC(=C3F)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N InChI InChI=1S/C20H19F4N5O2/c1-28-8-12(7-26-28)14-6-15(19(25)30)27-18-13(14)3-2-11(17(18)21)9-29-4-5-31-16(10-29)20(22,23)24/h2-3,6-8,16H,4-5,9-10H2,1H3,(H2,25,30)/t16-/m0/s1 InChIKey GTJVIXLYXAAAKE-INIZCTEOSA-N
Cross-matching ID	PubChem CID 89545211 TTD ID D09JZA

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.