ChemSpider 2D Image | CGP-60474 | C18H18ClN5O

CGP-60474

  • Molecular FormulaC18H18ClN5O
  • Average mass355.821 Da
  • Monoisotopic mass355.119995 Da
  • ChemSpider ID559237

More details:

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

164658-13-3 [RN]
16IP6G5MLC
1-Propanol, 3-[[4-[2-[(3-chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]- [ACD/Index Name]
3-(4-(2-(3-chlorophenylamino)pyrimidin-4-yl)pyridin-2-ylamino)propanol
3-[(4-{2-[(3-Chlorophenyl)amino]-4-pyrimidinyl}-2-pyridinyl)amino]-1-propanol [ACD/IUPAC Name]
3-[(4-{2-[(3-Chlorophényl)amino]-4-pyrimidinyl}-2-pyridinyl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)amino]propan-1-ol
3-[(4-{2-[(3-Chlorphenyl)amino]-4-pyrimidinyl}-2-pyridinyl)amino]-1-propanol [German] [ACD/IUPAC Name]
CGP-60474
[164658-13-3] [RN]
More...

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

CGP 60474 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CGP60474 is a promising inhibitor of PKC with a high degree of selectivity versus other serine/threonine and tyrosine kinases and show competitive kinetics relative to ATP. MedChem Express
      CGP60474 is a promising inhibitor of PKC with a high degree of selectivity versus other serine/threonine and tyrosine kinases and show competitive kinetics relative to ATP.; IC50 value:; Target: PKC MedChem Express HY-11009
      CGP60474 is a promising inhibitor of PKC with a high degree of selectivity versus other serine/threonine and tyrosine kinases and show competitive kinetics relative to ATP.;IC50 value:;Target: PKC MedChem Express HY-11009
      Cyclin-dependent Kinase Tocris Bioscience 5471
      Enzymes Tocris Bioscience 5471
      Kinases Tocris Bioscience 5471
      PKC MedChem Express HY-11009
      Potent dual cdk1/cdk2 inhibitor Tocris Bioscience 5471
      Potent dual cdk1/cdk2 inhibitor (IC50 values are 20 and 50 nM, respectively). Also displays low micromolar activity at PKC?. Displays reversible G1/S cell cycle arrest in U2-OS cells. Tocris Bioscience 5471
      Potent dual cdk1/cdk2 inhibitor (IC50 values are 20 and 50 nM, respectively). Also displays low micromolar activity at PKCalpha. Displays reversible G1/S cell cycle arrest in U2-OS cells. Tocris Bioscience 5471
      TGF-beta/Smad MedChem Express HY-11009
      TGF-beta/Smad; MedChem Express HY-11009

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.2±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.30
ACD/KOC (pH 5.5): 1400.63
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.04
ACD/KOC (pH 7.4): 1477.18
Polar Surface Area: 83 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 262.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  12.74
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.232E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0676
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8821  (months      )
   Biowin4 (Primary Survey Model) :   3.0630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3058
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1289
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  1E+006 
   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 = 163.4482 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 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    :  5584
      Log Koc:  3.747 

 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 = 1.041 (BCF = 10.98)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+014  hours   (6.119E+012 days)
    Half-Life from Model Lake : 1.602E+015  hours   (6.676E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.61e-006       1.57         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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