Details of the Drug

General Information of Drug (ID: DMBKX3C)

Drug Name

VESNARINONE

Synonyms

vesnarinone; 81840-15-5; Arkin-Z; Piteranometozine; OPC-8212; Arkin; Vesnarinonum [Latin]; Vesnarinona [Spanish]; UNII-5COW40EV8M; OPC 8212; Vesnarinone [USAN:INN:JAN]; CCRIS 1451; DRG-0210; BRN 5644229; 5COW40EV8M; CHEMBL17423; 6-(4-(3,4-Dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydro-2(1H)-; 1-(1,2,3,4-Tetrahydro-2-oxo-6-quinolyl)-4-veratroylpiperazine; 6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one; 3,4-Dihydro-6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-2(1H)-quinolinone

Indication

Disease Entry	ICD 11	Status	REF
Cardiac failure	BD10-BD13	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.5

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H25N3O4
IUPAC Name: 6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC
InChI: InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5663
ChEBI ID: CHEBI:31237
CAS Number: 81840-15-5
DrugBank ID: DB12082
TTD ID: D0L0ZF

Combinatorial Drugs (CBD)

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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	[2]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2)	OTZX881H	KCNH2_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Design, synthesis and biological evaluation of 6-(benzyloxy)-4-methylquinolin-2(1H)-one derivatives as PDE3 inhibitors. Bioorg Med Chem. 2010 Jan 15;18(2):855-62.
3	Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods. Bioorg Med Chem Lett. 2003 Aug 18;13(16):2773-5.
4	Voltage-dependent profile of human ether-a-go-go-related gene channel block is influenced by a single residue in the S6 transmembrane domain. Mol Pharmacol. 2003 May;63(5):1051-8. doi: 10.1124/mol.63.5.1051.