ChemSpider 2D Image | PPY A | C22H20N4O2

PPY A

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID20581212

More details:

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

3-Pyridinecarboxamide, 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl- [ACD/Index Name]
5-[3-(2-Methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylnicotinamid [German] [ACD/IUPAC Name]
5-[3-(2-Methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylnicotinamide [ACD/IUPAC Name]
5-[3-(2-Méthoxyphényl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-diméthylnicotinamide [French] [ACD/IUPAC Name]
5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
875634-01-8 [RN]
PPY A
[875634-01-8] [RN]
3-Pyridinecarboxamide,5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-
5-(3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylnicotinamide
More...

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

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

    • Bio Activity:

      Abl Kinase Tocris Bioscience 4730
      Enzymes Tocris Bioscience 4730
      Kinases Tocris Bioscience 4730
      Potent inhibitor of Abl T315l mutant and wild-type Abl kinases Tocris Bioscience 4730
      Potent inhibitor of T315l mutant and wild-type Abl kinases (IC50 values are 9 and 20 nM, respectively). Inhibits growth of cells transformed with either the Bcr-Abl T315l mutant or wild-type Bcr-Abl g ene. Tocris Bioscience 4730
      Potent inhibitor of T315l mutant and wild-type Abl kinases (IC50 values are 9 and 20 nM, respectively). Inhibits growth of cells transformed with either the Bcr-Abl T315l mutant or wild-type Bcr-Abl gene. Tocris Bioscience 4730

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: 1.651
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.11
ACD/KOC (pH 5.5): 572.34
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.41
ACD/KOC (pH 7.4): 575.79
Polar Surface Area: 71 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 298.2±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  61.72
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -19.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.7353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0496  (months      )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0241
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1057
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 21.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  8.65E+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 = 223.7046 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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    :  5.655E+005
      Log Koc:  5.752 

 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 = 0.982 (BCF = 9.59)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+018  hours   (4.484E+016 days)
    Half-Life from Model Lake : 1.174E+019  hours   (4.891E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       8.33e-011       1.15         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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