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ChemSpider 2D Image | Binimetinib | C17H15BrF2N4O3

Binimetinib

  • Molecular FormulaC17H15BrF2N4O3
  • Average mass441.227 Da
  • Monoisotopic mass440.029541 Da
  • ChemSpider ID8463660

More details:






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

181R97MR71
1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl- [ACD/Index Name]
5-[(4-Brom-2-fluorphenyl)amino]-4-fluor-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazol-6-carboxamid [German] [ACD/IUPAC Name]
5-[(4-Bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide [ACD/IUPAC Name]
5-[(4-Bromo-2-fluorophényl)amino]-4-fluoro-N-(2-hydroxyéthoxy)-1-méthyl-1H-benzimidazole-6-carboxamide [French] [ACD/IUPAC Name]
606143-89-9 [RN]
9764
ARRY-162
ARRY-438162
Binimetinib [INN] [USAN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      MEK inhibitor TargetMol T2508
    • Bio Activity:

      MAPK MedChem Express HY-15202
      MAPK ; MedChem Express HY-15202
      MAPK Signaling TargetMol T2508
      MEK MedChem Express HY-15202
      MEK TargetMol T2508
      MEK162(ARRY-438162; ARRY-162) is a potent inhibitor of MEK1/2 with IC50 of 12 nM. MedChem Express
      MEK162(ARRY-438162; ARRY-162) is a potent inhibitor of MEK1/2 with IC50 of 12 nM.; IC50 value: 12 nM [1]; Target: MEK1/2; in vitro: ARRY-438162 (625 nM) inhibits in vitro osteoclast differentiation with IC50 of 39 nM. MedChem Express HY-15202

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 271.07
ACD/KOC (pH 5.5): 1918.20
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.74
ACD/KOC (pH 7.4): 1922.94
Polar Surface Area: 88 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 264.1±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-017  (Modified Grain method)
    Subcooled liquid VP: 2.63E-014 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):  1.276
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1483.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.407E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2679
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2552
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1863
 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):  3.51E-012 Pa (2.63E-014 mm Hg)
  Log Koa (Koawin est  ): 22.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+005 
       Octanol/air (Koa) model:  2.59E+009 
   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 = 185.1991 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1073
      Log Koc:  3.031 

 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 = 1.465 (BCF = 29.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+017  hours   (4.834E+015 days)
    Half-Life from Model Lake : 1.266E+018  hours   (5.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.18e-006       1.39         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr




                    

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