ChemSpider 2D Image | 1-NM-PP1 | C20H21N5

1-NM-PP1

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID4327766

More details:






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

1-(2-Methyl-2-propanyl)-3-(1-naphthylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-3-(1-naphthylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-3-(1-naphtylméthyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)- [ACD/Index Name]
1-NMPP1
1-NM-PP1
221244-14-0 [RN]
PP1 analog II
[221244-14-0]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1892
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1892
      no pictogram Axon Medchem 1892
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1892
      Warning Axon Medchem 1892
    • Target Organs:

      Src inhibitor TargetMol T2153
    • Bio Activity:

      1NM-PP1(PP1 Analog II) is a cell-permeable PP1 analog that acts as a potent and selective inhibitor of mutant kinases over their wild-type progenitors(IC50=28 uM vSrc; 4.2 nM v-Src-as1 I338G). MedChem Express
      1NM-PP1(PP1 Analog II) is a cell-permeable PP1 analog that acts as a potent and selective inhibitor of mutant kinases over their wild-type progenitors(IC50=28 uM vSrc; 4.2 nM v-Src-as1 I338G).; IC50 Value: 4.2 nM (v-Src-as1 I338G) [1]; Target: Src Family Kinase; PP1 Analog II, 1NM-PP1 is a cell-permeable PP1 analog that acts as a potent and selective inhibitor of mutant kinases over their wild-type progenitors. MedChem Express HY-13942
      Protein Tyrosine Kinase/RTK MedChem Express HY-13942
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13942
      Src MedChem Express HY-13942
      Src Family Kinase TargetMol T2153
      Tyrosine Kinase/Adaptors TargetMol T2153

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 949.05
ACD/KOC (pH 5.5): 4487.01
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1120.55
ACD/KOC (pH 7.4): 5297.81
Polar Surface Area: 70 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 264.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  0.07123
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2268
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.0392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3526
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8999
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  8.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4358 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+005
      Log Koc:  5.047 

 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 = 2.853 (BCF = 713.4)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.553E+010  hours   (1.48E+009 days)
    Half-Life from Model Lake : 3.876E+011  hours   (1.615E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       9.92e-006       1.27         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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