ChemSpider 2D Image | PCI-29732 | C22H21N5O

PCI-29732

  • Molecular FormulaC22H21N5O
  • Average mass371.435 Da
  • Monoisotopic mass371.174622 Da
  • ChemSpider ID11366797

More details:

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

1-Cyclopentyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Cyclopentyl-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Cyclopentyl-3-(4-phénoxyphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-cyclopentyl-3-(4-phenoxyphenyl)- [ACD/Index Name]
330786-25-9 [RN]
PCI-29732
[330786-25-9] [RN]
1-?cyclopentyl-?3-?(4-?phenoxyphenyl)?-1H-?Pyrazolo[3,?4-?d]?pyrimidin-?4-?amine
acetic acid, ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)
More...

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

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

    • Bio Activity:

      Brutons Tyrosine Kinase (BTK) Tocris Bioscience 5012
      Btk MedChem Express HY-18010
      Enzymes Tocris Bioscience 5012
      Kinases Tocris Bioscience 5012
      PCI 29732 is a selective and irreversible Btk inhibitor with IC50 of 8.2 nM in a FRET based biochemical enzymology assay. MedChem Express
      PCI 29732 is a selective and irreversible Btk inhibitor with IC50 of 8.2 nM in a FRET based biochemical enzymology assay.; IC50 value: 8.2 nM [1]; Target: Btk kinase; PCI 29732(compound 1) has a 8.2 nM potency against Btk in a FRET based biochemical enzymology assay. MedChem Express HY-18010
      PCI 29732 is a selective and irreversible Btk inhibitor with IC50 of 8.2 nM in a FRET based biochemical enzymology assay.;IC50 value: 8.2 nM [1];Target: Btk kinasePCI 29732(compound 1) has a 8.2 nM potency against Btk in a FRET based biochemical enzymology assay. PCI 29732 shows only modest inhibitory activity against Itk, another Tec family kinase, probably due to the difference at the ?gatekeeper? residue [1].;In human CD20+ B cells stimulated at the BCR, PCI-29732 blocked the transcriptional up-regulation of a panel of B-cell activation genes that occurs within 6 h of stimulation. Pulse exposure to the reversible inhibitor PCI-29732 did not result in BCR inhibition [2]. MedChem Express HY-18010
      Potent BTK inhibitor Tocris Bioscience 5012
      Potent BTK inhibitor (IC50 = 0.3 nM). Blocks B cell antigen receptor (BCR)-mediated gene expression in CD20+ B cells. Tocris Bioscience 5012
      Protein Tyrosine Kinase/RTK MedChem Express HY-18010
      Protein Tyrosine Kinase/RTK; MedChem Express HY-18010

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.721
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 479.52
ACD/KOC (pH 5.5): 2817.37
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.28
ACD/KOC (pH 7.4): 3068.58
Polar Surface Area: 79 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 272.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.1079
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5970
   Biowin2 (Non-Linear Model)     :   0.4687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2073  (months      )
   Biowin4 (Primary Survey Model) :   3.2855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1818
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4404
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  4.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9313 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.422E+005
      Log Koc:  5.384 

 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 = 3.474 (BCF = 2975)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+011  hours   (1.391E+010 days)
    Half-Life from Model Lake : 3.642E+012  hours   (1.517E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       2.45e-005       1.2          1000       
   Water     4.39            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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