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]
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) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
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
CHEMBL17423
CAS Number
81840-15-5
UNII
5COW40EV8M
DrugBank ID
DB12082
TTD ID
D0L0ZF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.