ChemSpider 2D Image | AEE788 | C27H32N6

AEE788

  • Molecular FormulaC27H32N6
  • Average mass440.583 Da
  • Monoisotopic mass440.268860 Da
  • ChemSpider ID8472511
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[6-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-((R)-1-phenylethyl)amine
497839-62-0 [RN]
6-{4-[(4-Ethyl-1-piperazinyl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-1H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
6-{4-[(4-Ethyl-1-piperazinyl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-1H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
6-{4-[(4-Éthyl-1-pipérazinyl)méthyl]phényl}-N-[(1R)-1-phényléthyl]-1H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]- [ACD/Index Name]
AEE788
AEE-788
CID 10297043
NVP-AEE 788
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F9JLR95I3I [DBID]
UNII:F9JLR95I3I [DBID]
UNII-F9JLR95I3I [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1653
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1653
      no pictogram Axon Medchem 1653
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1653
      Warning Axon Medchem 1653
    • Bio Activity:

      AEE788(NVP-AEE 788) is a potent inhibitor of EGFR and HER2/ErbB2 with IC50 of 2 nM and 6 nM, less potent to VEGFR2/KDR, c-Abl, c-Src, and Flt-1, does not inhibit Ins-R, IGF-1R, PKC? and CDK1.; IC50 Value: 2 nM( EGFR); 6 nM (ErbB2) [1]; Target: EGFR/HER2; in vitro: At the enzyme level, AEE788 inhibited EGFR and VEGF receptor tyrosine kinases in the nm range (IC(50)s: EGFR 2 nm, ErbB2 6 nm, KDR 77 nm, and Flt-1 59 nm). MedChem Express HY-10045
      EGFR Tocris Bioscience 5318
      EGFR MedChem Express HY-10045
      Enzyme-Linked Receptors Tocris Bioscience 5318
      JAK/STAT Signaling MedChem Express HY-10045
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-10045
      Potent EGFR and VEGFR inhibitor Tocris Bioscience 5318
      Potent EGFR and VEGFR inhibitor (IC50 values are 2, 6, 59, 77, 160 and 330 nM for EGFR, ErbB2, VEGFR-1, VEGFR-2, ErbB4 and VEGFR-3 respectively). Also inhibits c-Abl, c-Fms and c-Src (IC50 values are 52, 60 and 61 nM respectively). Inhibits proliferation of EGFR and ErbB2 overexpressing cancer cell lines in vitro. Inhibits tumor xenograft growth and VEGF-induced angiogenesis in mice. Orally active . Tocris Bioscience 5318
      Potent EGFR and VEGFR inhibitor (IC50 values are 2, 6, 59, 77, 160 and 330 nM for EGFR, ErbB2, VEGFR-1, VEGFR-2, ErbB4 and VEGFR-3 respectively). Also inhibits c-Abl, c-Fms and c-Src (IC50 values are 52, 60 and 61 nM respectively). Inhibits proliferation of EGFR and ErbB2 overexpressing cancer cell lines in vitro. Inhibits tumor xenograft growth and VEGF-induced angiogenesis in mice. Orally active. Tocris Bioscience 5318
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5318

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 334.46
ACD/KOC (pH 7.4): 1517.97
Polar Surface Area: 60 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 366.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-011 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):  5.929
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.544E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -19.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0216
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5326  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0104
 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):  3.47E-009 Pa (2.6E-011 mm Hg)
  Log Koa (Koawin est  ): 23.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  865 
       Octanol/air (Koa) model:  1.07E+011 
   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 = 419.2379 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.369 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    :  2.5E+007
      Log Koc:  7.398 

 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 = 2.426 (BCF = 267)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+018  hours   (7.927E+016 days)
    Half-Life from Model Lake : 2.075E+019  hours   (8.647E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       6.86e-011       0.612        1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.17e+003 hr




                    

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