ChemSpider 2D Image | AZD8330 | C16H17FIN3O4

AZD8330

  • Molecular FormulaC16H17FIN3O4
  • Average mass461.227 Da
  • Monoisotopic mass461.024780 Da
  • ChemSpider ID17599746

More details:

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

2-((2-fluoro-4-iodophenyl)amino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
2-(2-Fluoro-4-iodophenylamino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
2-[(2-Fluor-4-iodphenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
2-[(2-Fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
2-[(2-Fluoro-4-iodophényl)amino]-N-(2-hydroxyéthoxy)-1,5-diméthyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
3-Pyridinecarboxamide, 2-[(2-fluoro-4-iodophenyl)amino]-1,6-dihydro-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo- [ACD/Index Name]
869357-68-6 [RN]
AZD 8330
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AZD8330(ARRY-424704; ARRY-704) is a novel, selective, non-ATP competitive MEK 1/2 inhibitor with IC50 of 7 nM.; IC50 value: 7 nM [1]; Target: MEK1/2; in vitro: AZD8330 potently and strongly inhibits MEK 1/2. MedChem Express HY-12058
      MAPK MedChem Express HY-12058
      MAPK ; MedChem Express HY-12058
      MEK MedChem Express HY-12058

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 117.02
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.44
ACD/KOC (pH 7.4): 117.02
Polar Surface Area: 91 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 266.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.24E-013 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):  143.8
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9411e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -16.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9055
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3438
 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):  1.65E-011 Pa (1.24E-013 mm Hg)
  Log Koa (Koawin est  ): 17.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+005 
       Octanol/air (Koa) model:  4.14E+004 
   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 =  66.2275 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.938 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  284
      Log Koc:  2.453 

 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 = -0.499 (BCF = 0.3172)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.724E+014  hours   (2.802E+013 days)
    Half-Life from Model Lake : 7.335E+015  hours   (3.056E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000185        0.391        1000       
   Water     45.6            4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.74e+003 hr

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