ChemSpider 2D Image | TAE226 | C23H25ClN6O3

TAE226

  • Molecular FormulaC23H25ClN6O3
  • Average mass468.936 Da
  • Monoisotopic mass468.167664 Da
  • ChemSpider ID8109975

More details:

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

2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
2-[(5-Chlor-2-{[2-methoxy-4-(4-morpholinyl)phenyl]amino}-4-pyrimidinyl)amino]-N-methylbenzamid [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-{[2-methoxy-4-(4-morpholinyl)phenyl]amino}-4-pyrimidinyl)amino]-N-methylbenzamide [ACD/IUPAC Name]
2-[(5-Chloro-2-{[2-méthoxy-4-(4-morpholinyl)phényl]amino}-4-pyrimidinyl)amino]-N-méthylbenzamide [French] [ACD/IUPAC Name]
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
761437-28-9 [RN]
Benzamide, 2-[[5-chloro-2-[[2-methoxy-4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]amino]-N-methyl- [ACD/Index Name]
NVP-TAE226
TAE226
[761437-28-9] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      FAK inhibitor TargetMol T1918

    • Bio Activity:

      Angiogenesis TargetMol T1918
      FAK MedChem Express HY-13203
      FAK/Pyk2 TargetMol T1918
      NVP-TAE226 is a potent FAK inhibitor with IC50 of 5.5 nM and modestly potent to Pyk2(IC50=3.5 nM); 10- to 100-fold less potent against InsR, IGF-1R, ALK, and c-Met.; IC50 value: 5.5 nM (FAK); 3.5 nM (Pyk2) [1]; Target: FAK/Pyk2; in vitro: NVP-TAE226 (< 1 ?M) inhibits extracellular matrix-induced autophosphorylation of FAK (Tyr397) in serum-starved U87 cells. MedChem Express HY-13203
      Protein Tyrosine Kinase/RTK MedChem Express HY-13203
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13203

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 401.49
ACD/KOC (pH 5.5): 2406.06
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.38
ACD/KOC (pH 7.4): 2914.78
Polar Surface Area: 101 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 347.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-015  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  3.16
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -19.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3362
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3106  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2464
 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):  3.72E-010 Pa (2.79E-012 mm Hg)
  Log Koa (Koawin est  ): 22.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+003 
       Octanol/air (Koa) model:  3.45E+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 = 281.7062 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.337 Min
   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    :  8984
      Log Koc:  3.953 

 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 = 1.602 (BCF = 40.02)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.458E+017  hours   (3.108E+016 days)
    Half-Life from Model Lake : 8.136E+018  hours   (3.39E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.35e-009       0.911        1000       
   Water     6.91            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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