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ChemSpider 2D Image | Dactolisib | C30H23N5O

Dactolisib

  • Molecular FormulaC30H23N5O
  • Average mass469.536 Da
  • Monoisotopic mass469.190247 Da
  • ChemSpider ID10151099

More details:

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

Dactolisib [INN] [USAN]
2-{4-[8-(3-Chinolinyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]chinolin-1-yl]phenyl}-2-methylpropannitril [German] [ACD/IUPAC Name]
2-Méthyl-2-{4-[3-méthyl-2-oxo-8-(3-quinoléinyl)-2,3-dihydro-1H-imidazo[4,5-c]quinoléin-1-yl]phényl}propanenitrile [French] [ACD/IUPAC Name]
2-Methyl-2-{4-[3-methyl-2-oxo-8-(3-quinolinyl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile [ACD/IUPAC Name]
2-METHYL-2-{4-[3-METHYL-2-OXO-8-(QUINOLIN-3-YL)-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-1-YL]PHENYL}PROPANENITRILE
915019-65-7 [RN]
Benzeneacetonitrile, 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-α,α-dimethyl- [ACD/Index Name]
BEZ 235
BEZ235
BEZ-235
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      mTOR inhibitor TargetMol T2235

    • Chemical Class:

      An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1<element>H</element>-imidazo[4,5-<ital>c</ital>]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. ChEBI CHEBI:71952
      An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3 K/mTOR inhibitor used in cancer treatment. ChEBI CHEBI:71952

    • Bio Activity:

      mTOR TargetMol T2235
      mTOR PI3K MedChem Express HY-50673
      PI3K/Akt/mTOR ; MedChem Express HY-50673
      PI3K/Akt/mTOR Signaling TargetMol T2235

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.8±35.7 °C
Index of Refraction: 1.705
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 96.85
ACD/KOC (pH 5.5): 496.15
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 770.20
ACD/KOC (pH 7.4): 3945.81
Polar Surface Area: 73 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 361.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-016  (Modified Grain method)
    Subcooled liquid VP: 1.58E-013 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):  0.009862
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.017E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -17.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.3234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8670  (months      )
   Biowin4 (Primary Survey Model) :   2.9517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4292
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0729
 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):  2.11E-011 Pa (1.58E-013 mm Hg)
  Log Koa (Koawin est  ): 21.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  2.28E+009 
   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 =  78.9883 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 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    :  2.057E+007
      Log Koc:  7.313 

 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 = 2.618 (BCF = 415.3)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.358E+016  hours   (9.826E+014 days)
    Half-Life from Model Lake : 2.573E+017  hours   (1.072E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       3.22e-006       3.25         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


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