PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.

Found 1 result

Search term: GDQXJQSQYMMKRA (Found by InChIKey (skeleton match))

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




                    

Click to predict properties on the Chemicalize site






Advertisement