ChemSpider 2D Image | Azimilide | C23H28ClN5O3

Azimilide

  • Molecular FormulaC23H28ClN5O3
  • Average mass457.953 Da
  • Monoisotopic mass457.188080 Da
  • ChemSpider ID7845470
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1-({(E)-[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione
1-({(E)-[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
1-({(E)-[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
1-[(E)-{[5-(4-Chlorophenyl)-2-furyl]methylene}amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione [ACD/IUPAC Name]
1-[(E)-{[5-(4-Chlorophényl)-2-furyl]méthylène}amino]-3-[4-(4-méthyl-1-pipérazinyl)butyl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1-[(E)-{[5-(4-Chlorphenyl)-2-furyl]methylen}amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-[[[5-(4-Chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione
2,4-Imidazolidinedione, 1-[[(1E)-[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]- [ACD/Index Name]
Azimilide [Wiki]
Stedicor
More...

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

NE 10064 [DBID]
C13777 [DBID]
NE-10064 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Azimilide(NE-10064) is a class III antiarrhythmic compound, inhibits I(Ks) and I(Kr) in guinea-pig cardiac myocytes and I(Ks) (minK) channels expressed in Xenopus oocytes. MedChem Express
      Azimilide(NE-10064) is a class III antiarrhythmic compound, inhibits I(Ks) and I(Kr) in guinea-pig cardiac myocytes and I(Ks) (minK) channels expressed in Xenopus oocytes.; IC50 value:; Target: ; in vitro: Azimilide blocked HERG channels at 0.1 and 1 Hz with IC50s of 1.4 microM and 5.2 microM respectively. MedChem Express HY-18600
      Azimilide(NE-10064) is a class III antiarrhythmic compound, inhibits I(Ks) and I(Kr) in guinea-pig cardiac myocytes and I(Ks) (minK) channels expressed in Xenopus oocytes.;IC50 value:;Target: ;In vitro: Azimilide blocked HERG channels at 0.1 and 1 Hz with IC50s of 1.4 microM and 5.2 microM respectively. Azimilide blockade of HERG channels expressed in Xenopus oocytes and I(Kr) in mouse AT-1 cells was decreased under conditions of high [K+]e, whereas block of slowly activating I(Ks) channels was not affected by changes in [K+]e [1]. Azimilide suppressed the following currents (Kd in parenthesis): IKr (< 1 microM at -20 mV), IKs (1.8 microM at +30 mV), L-type Ca current (17.8 microM at +10 mV), and Na current (19 microM at -40 mV). Azimilide was a weak blocker of the transient outward and inward rectifier currents (Kd > or = 50 microM at +50 and -140 mV, respectively). Azimilide blocked IKr, IKs, and INa in a use-dependent manner. Furthermore, azimilide reduced a slowly inactivating MedChem Express HY-18600
      Membrane Tranporter/Ion Channel MedChem Express HY-18600
      Membrane Tranporter/Ion Channel; MedChem Express HY-18600
      Potassium Channel MedChem Express HY-18600

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 594.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.46
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 11.55
ACD/KOC (pH 7.4): 129.64
Polar Surface Area: 73 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 345.9±7.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-014  (Modified Grain method)
    Subcooled liquid VP: 7.84E-012 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):  4.44
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -15.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0634
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4709  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4457  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4775
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8311
 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):  1.05E-009 Pa (7.84E-012 mm Hg)
  Log Koa (Koawin est  ): 18.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  3.36E+005 
   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 = 263.3697 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.359E+006
      Log Koc:  6.133 

 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 = 1.532 (BCF = 34.04)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.823E+013  hours   (3.676E+012 days)
    Half-Life from Model Lake : 9.626E+014  hours   (4.011E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       6.99e-006       0.975        1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form