GDC-0879 C19H18N4O2 structure

C19H18N4O2 structure
Molecular Formula C19H18N4O2
Average mass 334.372 Da
Density 1.4±0.1 g/cm3
Boiling Point 562.6±50.0 °C at 760 mmHg
Flash Point 294.0±30.1 °C
Molar Refractivity 94.7±0.5 cm3
Polarizability 37.6±0.5 10-24cm3
Surface Tension 58.2±7.0 dyne/cm
Molar Volume 243.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1459
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1459
      no pictogram Axon Medchem 1459
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1459
      Warning Axon Medchem 1459
    • Bio Activity:

      Enzymes Tocris Bioscience 4453
      GDC-0879 is a novel, potent, and selective B-Raf inhibitor with IC50 of 0.13 nM with activity against c-Raf as well; no inhibition known to other protein kinases. MedChem Express
      GDC-0879 is a novel, potent, and selective B-Raf inhibitor with IC50 of 0.13 nM with activity against c-Raf as well; no inhibition known to other protein kinases.; IC50 value: 0.13 nM [1]; Target: B-Raf; in vitro: GDC-0879 also inhibits cellular pERK with IC50 of 63 nM. MedChem Express HY-50864
      Kinases Tocris Bioscience 4453
      MAPK MedChem Express HY-50864
      MAPK ; MedChem Express HY-50864
      Potent and selective B-Raf inhibitor (IC50 = 0.13 nM against purified B-Raf V600E). Activity reduces phospho-ERK (pERK) levels (IC50 = 63 nM in the Malme-3M cell line). Inhibits the Raf/MEK/ERK signal
      ing pathway in V600E B-Raf mutant cell lines. Does not activate apoptotic pathways in A375 or Colo205 cell lines. Orally bioavailable. Tocris Bioscience 4453
      Potent and selective B-Raf inhibitor (IC50 = 0.13 nM against purified B-Raf V600E). Activity reduces phospho-ERK (pERK) levels (IC50 = 63 nM in the Malme-3M cell line). Inhibits the Raf/MEK/ERK signaling pathway in V600E B-Raf mutant cell lines. Does not activate apoptotic pathways in A375 or Colo205 cell lines. Orally bioavailable. Tocris Bioscience 4453
      Potent B-Raf inhibitor Tocris Bioscience 4453
      Raf MedChem Express HY-50864
      Raf Kinase Tocris Bioscience 4453

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.705
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.30
ACD/KOC (pH 5.5): 267.71
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.33
ACD/KOC (pH 7.4): 268.06
Polar Surface Area: 84 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 243.8±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) = 2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 558.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 239.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.94E-015 (Modified Grain method)
 Subcooled liquid VP: 8.26E-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): 29.31
 log Kow used: 2.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 232.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.71E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.914E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (KowWin est)
 Log Kaw used: -16.401 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.231
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6472
 Biowin2 (Non-Linear Model) : 0.1567
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3312 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4075 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0264
 Biowin6 (MITI Non-Linear Model): 0.0095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6567
 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): 1.1E-010 Pa (8.26E-013 mm Hg)
 Log Koa (Koawin est ): 19.231
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.72E+004 
 Octanol/air (Koa) model: 4.18E+006 
 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 = 62.3686 E-12 cm3/molecule-sec
 Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.058 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 : 4.756E+004
 Log Koc: 4.677 

 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 = 0.831 (BCF = 6.777)
 log Kow used: 2.83 (estimated)

 Volatilization from Water:
 Henry LC: 9.71E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.103E+015 hours (4.594E+013 days)
 Half-Life from Model Lake : 1.203E+016 hours (5.012E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 4.48 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.37 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 1.3e-005 4.12 1000 
 Water 13.6 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 0.214 8.1e+003 0 
 Persistence Time: 1.75e+003 hr




 

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