Details of the Drug

General Information of Drug (ID: DMDV6EY)

Drug Name	Quinoline derivative 3
Synonyms	PMID25435285-Compound-100
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	397.5
	Logarithm of the Partition Coefficient (xlogp)	4.5
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C25H23N3O2 IUPAC Name 4-(4-methoxyphenyl)-7-(1-pyridin-3-ylpropan-2-yl)quinoline-2-carboxamide Canonical SMILES CC(CC1=CN=CC=C1)C2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)OC InChI InChI=1S/C25H23N3O2/c1-16(12-17-4-3-11-27-15-17)19-7-10-21-22(18-5-8-20(30-2)9-6-18)14-24(25(26)29)28-23(21)13-19/h3-11,13-16H,12H2,1-2H3,(H2,26,29) InChIKey SLSRIELIUCLTJB-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 89554768 TTD ID D0K1RU

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.