Details of the Drug

General Information of Drug (ID: DMG5ABT)

Drug Name

6-Pyridin-3-yl-3,4-dihydro-1H-quinolin-2-one

Synonyms

6-Pyridin-3-yl-3,4-dihydroquinolin-2(1H)-on

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

224.26

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H12N2O
IUPAC Name: 6-pyridin-3-yl-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES: C1CC(=O)NC2=C1C=C(C=C2)C3=CN=CC=C3
InChI: InChI=1S/C14H12N2O/c17-14-6-4-11-8-10(3-5-13(11)16-14)12-2-1-7-15-9-12/h1-3,5,7-9H,4,6H2,(H,16,17)
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 3A (PDE3A)	TT06AWU	PDE3A_HUMAN	Inhibitor	[1]
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 3A (PDE3A)	DTT	PDE3A	3.33E-01	1.35E-02	0.14

Molecular Expression Atlas (MEA)

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References

1	3,4-Dihydroquinolin-2(1H)-ones as combined inhibitors of thromboxane A2 synthase and cAMP phosphodiesterase. J Med Chem. 1992 Feb 21;35(4):620-8.
2	In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.