ChemSpider 2D Image | Vesnarinone | C22H25N3O4

Vesnarinone

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID5461

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(1H)-Quinolinone, 6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-2(1H)-quinolinone
5COW40EV8M
6-[4-(3,4-Dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-[4-(3,4-Diméthoxybenzoyl)-1-pipérazinyl]-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-[4-(3,4-Dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,2,3,4-tetrahydroquinolin-2-one
6-[4-(3,4-Dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydroquinolin-2(1H)-one
81840-15-5 [RN]
Vesnarinona [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6108 [DBID]
DRG 0210 [DBID]
AIDS005312 [DBID]
AIDS-005312 [DBID]
BRN 5644229 [DBID]
CCRIS 1451 [DBID]
D01690 [DBID]
DRG-0210 [DBID]
OPC 8212 [DBID]
OPC-8212 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Metabolic Enzyme/Protease; MedChem Express HY-15297
      Others MedChem Express HY-15297
      PDE MedChem Express HY-15297
      Vesnarinone is a quinolinone derivative, and its pharmacodynamic effects include inhibition of phosphodiesterase III (PDE3) activity, increases in calcium flux and decreases in potassium flux.; IC50 value: 1.1 ?M (for HERG current); Target: PDE3; in vitro: HERG current is inhibited by Vesnarinone with an IC50 of 1.1 ?M, whereas KvLQT1/minK current is not significantly depressed by Vesnarinone even at 30 ?M. MedChem Express HY-15297

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 678.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.0±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 156.25
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 162.46
Polar Surface Area: 71 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 317.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.16
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6710.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.015E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0381
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8458  (months      )
   Biowin4 (Primary Survey Model) :   3.5543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2569
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4046
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.4585 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.474 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7119
      Log Koc:  3.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+014  hours   (4.182E+012 days)
    Half-Life from Model Lake : 1.095E+015  hours   (4.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9e-006        0.889        1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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