ChemSpider 2D Image | AZ 628 | C27H25N5O2

AZ 628

  • Molecular FormulaC27H25N5O2
  • Average mass451.520 Da
  • Monoisotopic mass451.200836 Da
  • ChemSpider ID9851515

More details:

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

3-(1-cyano-1-methylethyl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
3-(1-cyano-1-methylethyl)-N-{4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl}benzamide
3-(2-Cyan-2-propanyl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydro-6-chinazolinyl)amino]phenyl}benzamid [German] [ACD/IUPAC Name]
3-(2-Cyano-2-propanyl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydro-6-quinazolinyl)amino]phenyl}benzamide [ACD/IUPAC Name]
3-(2-Cyano-2-propanyl)-N-{4-méthyl-3-[(3-méthyl-4-oxo-3,4-dihydro-6-quinazolinyl)amino]phényl}benzamide [French] [ACD/IUPAC Name]
878739-06-1 [RN]
AZ 628
AZ-628
Benzamide, 3-(1-cyano-1-methylethyl)-N-[3-[(3,4-dihydro-3-methyl-4-oxo-6-quinazolinyl)amino]-4-methylphenyl]- [ACD/Index Name]
(3-Amino-4-methoxyphenyl)methanol [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 4836

    • Bio Activity:

      AZ628 is a new pan-Raf inhibitor for BRAF, BRAFV600E, and c-Raf-1 with IC50 of 105 nM, 34 nM and 29 nM, also inhibits VEGFR2, DDR2, Lyn, Flt1, FMS, etc. MedChem Express
      Enzymes Tocris Bioscience 4836
      Kinases Tocris Bioscience 4836
      MAPK ; MedChem Express HY-11004
      Potent Raf kinase inhibitor Tocris Bioscience 4836
      Potent, ATP-competitive inhibitor of Raf kinases (IC50 values are 29, 34 and 105 nM for c-Raf1, B-RafV600E and wild-type B-Raf, respectively). Displays selectivity for Raf kinases over a panel of 150 other kinases; inhibits activation of tyrosine protein kinases such as VEGFR2, Lyn, Flt1 and Fms. Also inhibits growth, and induces cell cycle arrest and apoptosis in colon and melanoma cell lines wit h the B-RafV600E mutation. Tocris Bioscience 4836
      Potent, ATP-competitive inhibitor of Raf kinases (IC50 values are 29, 34 and 105 nM for c-Raf1, B-RafV600E and wild-type B-Raf, respectively). Displays selectivity for Raf kinases over a panel of 150 other kinases; inhibits activation of tyrosine protein kinases such as VEGFR2, Lyn, Flt1 and Fms. Also inhibits growth, and induces cell cycle arrest and apoptosis in colon and melanoma cell lines with the B-RafV600E mutation. Tocris Bioscience 4836
      Raf MedChem Express HY-11004
      Raf Kinase Tocris Bioscience 4836

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.45
ACD/KOC (pH 5.5): 5023.48
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.62
ACD/KOC (pH 7.4): 5024.34
Polar Surface Area: 98 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 370.9±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-017  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  0.4341
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.336E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -17.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5886  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2590
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4371
 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):  1.16E-011 Pa (8.67E-014 mm Hg)
  Log Koa (Koawin est  ): 21.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  7.93E+008 
   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 = 223.9822 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  1.19E+005
      Log Koc:  5.076 

 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 = 2.240 (BCF = 173.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.483E+016  hours   (1.035E+015 days)
    Half-Life from Model Lake : 2.709E+017  hours   (1.129E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.14e-006       1.15         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement