ChemSpider 2D Image | pelitinib | C24H23ClFN5O2

pelitinib

  • Molecular FormulaC24H23ClFN5O2
  • Average mass467.923 Da
  • Monoisotopic mass467.152435 Da
  • ChemSpider ID4949255

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-{4-[(3-Chlor-4-fluorphenyl)amino]-3-cyan-7-ethoxy-6-chinolinyl}-4-(dimethylamino)-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-{4-[(3-Chloro-4-fluorophényl)amino]-3-cyano-7-éthoxy-6-quinoléinyl}-4-(diméthylamino)-2-buténamide [French] [ACD/IUPAC Name]
(2E)-N-{4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl}-4-(dimethylamino)-2-butenamide [ACD/IUPAC Name]
(2E)-N-{4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
257933-82-7 [RN]
2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)- [ACD/Index Name]
pelitinib [INN] [USAN]
pelitinib [Spanish] [INN]
pélitinib [French] [INN]
pelitinibum [Latin] [INN]
More...

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

EKB-569 [DBID]
105628-07-7, 257933-82-7 [DBID]
EKB 569 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      EGFR inhibitor; Src inhibitor; MEK inhibitor; HER2 inhibitor TargetMol T2327

    • Bio Activity:

      EGFR MedChem Express HY-32718
      EGFR/Src/MEK/ErbB2 TargetMol T2327
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-32718
      Tyrosine Kinase/Adaptors; JAK/STAT Signaling; MAPK Signaling TargetMol T2327

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 32.03
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 360.18
ACD/KOC (pH 7.4): 1618.89
Polar Surface Area: 90 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 348.4±5.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-015  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  0.6756
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -20.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9671  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2151
 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):  5.57E-010 Pa (4.18E-012 mm Hg)
  Log Koa (Koawin est  ): 24.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+003 
       Octanol/air (Koa) model:  4.3E+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 = 337.9277 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 340.5876 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.789 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.611 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.091E+005
      Log Koc:  5.707 

 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 = 1.973 (BCF = 94.03)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+019  hours   (1.278E+018 days)
    Half-Life from Model Lake : 3.345E+020  hours   (1.394E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       3.21e-011       0.748        1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

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