ChemSpider 2D Image | PP2 | C15H16ClN5

PP2

  • Molecular FormulaC15H16ClN5
  • Average mass301.774 Da
  • Monoisotopic mass301.109436 Da
  • ChemSpider ID4712

More details:

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

172889-27-9 [RN]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- [ACD/Index Name]
1-tert-butyl-3-(4-chlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
3-(4-Chlorophenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(2-méthyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(2-methyl-2-propanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
4-amino-3-(4-chlorophenyl)-1-(t-butyl)-1h-pyrazolo[3,4-d]pyrimidine
4-Amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo[3,4-d]pyrimidine
MFCD01568210 [MDL number]
PP2 [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 1879 [DBID]
AGL 1879 [DBID]
Bio2_000399 [DBID]
Bio2_000879 [DBID]
KBio2_000458 [DBID]
KBio2_003026 [DBID]
KBio2_005594 [DBID]
KBio3_000855 [DBID]
KBio3_000856 [DBID]
KBioGR_000458 [DBID]
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  • References
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-13805
      25 mM in DMSO MedChem Express HY-13805
      Soluble in DMSO (25mM, gentle warming) or ethanol (10mM, gentle warming) Hello Bio HB1335
      Soluble to 25 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 1407
      Soluble to 25 mM in DMSO with gentle warming and to 10 mM in ethanol with gentle warming Tocris Bioscience 1407
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazolopyrimidine that is pyrazolo[3,4-<ital>d</ital>]pyrimidin-4-amine bearing additional <ital>tert</ital>-butyl and 4-chlorophenyl substituents at positions 1 and 3 respec tively. ChEBI CHEBI:78331
      A member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP -competitive inhibitor of the Src family of protein tyrosine kinases. ChEBI CHEBI:78331

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1335
      Enzymes Tocris Bioscience 1407
      Enzymes/Kinase/c-Src Hello Bio HB1335
      Kinases Tocris Bioscience 1407
      Potent and selective Src-family tyrosine kinase inhibitor. Selective for Lck and Fyn T over EGF-R, JAK2 and ZAP -70 (IC<sub>50</sub> values are 4 and 5 nM, 0.48, >50 and > 100 &micro;M respectively). Also inhibits CSK, SAPK2a (p38), SAPK2b (p38&beta;2) and CK1&delta;. Prevents &beta;-adrenergic stimulation of the cardiac pacemaker. Shows anti-proliferative actions against cancer. Hello Bio HB1335
      Potent, selective Src family kinase inhibitor Tocris Bioscience 1407
      Potent, selective Src-family tyrosine kinase inhibitor Hello Bio HB1335
      PP2(AGL 1879) is a potent, reversible, ATP-competitive, and selective inhibitor of the Src family of protein tyrosine kinases with IC50s of 4/5/5/100 nM for p56lck/p59fynT/Hck/Src respectively. MedChem Express
      PP2(AGL 1879) is a potent, reversible, ATP-competitive, and selective inhibitor of the Src family of protein tyrosine kinases with IC50s of 4/5/5/100 nM for p56lck/p59fynT/Hck/Src respectively.; IC50 Value: 4 nM (p56lck); 5 nM (p59fynT); 5 nM (Hck); 100 nM (Src) [1]; PP2 inhibits p56lck (IC50 = 4 nM), p59fynT (IC50 = 5 nM), Hck (IC50 = 5 nM), and Src (IC50 = 100 nM). MedChem Express HY-13805
      Protein Tyrosine Kinase/RTK MedChem Express HY-13805
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13805
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits C SK (IC50 = 0.73 ?M). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 ?M). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 muM). Negative Control also available. Tocris Bioscience 1407
      Selective inhibitor of Src-family tyrosine kinases. Inhibits p56lck and p59fynT (IC50 values are 4 and 5 nM respectively). Displays > 10000-fold selectivity over ZAP-70 and JAK2. Moderately inhibits CSK (IC50 = 0.73 muM). Negative control PP 3 (Cat. No. 2794) also available. Tocris Bioscience 1407
      Src MedChem Express HY-13805
      Src Family Kinases Tocris Bioscience 1407
      Src Kinases Tocris Bioscience 1407

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±27.3 °C
Index of Refraction: 1.676
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 213.99
ACD/KOC (pH 5.5): 1596.77
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.34
ACD/KOC (pH 7.4): 1681.47
Polar Surface Area: 70 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 222.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-007 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):  10.26
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1082.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0038
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   2.9852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2272
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8941
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4908 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): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8804
      Log Koc:  3.945 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.189E+009  hours   (2.162E+008 days)
    Half-Life from Model Lake : 5.661E+010  hours   (2.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.53e-006       1.27         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


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