ChemSpider 2D Image | voxtalisib | C13H14N6O

voxtalisib

  • Molecular FormulaC13H14N6O
  • Average mass270.290 Da
  • Monoisotopic mass270.122894 Da
  • ChemSpider ID17279963

More details:

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

2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone
2-Amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
2-Amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
2-Amino-8-éthyl-4-méthyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
934493-76-2 [RN]
CVL1685GPH
Pyrido[2,3-d]pyrimidin-7(8H)-one, 2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)- [ACD/Index Name]
SAR245409
SAR-245409
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9709 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      mTOR MedChem Express HY-15900
      mTOR PI3K MedChem Express HY-15900
      PI3K/Akt/mTOR MedChem Express HY-15900
      PI3K/Akt/mTOR; MedChem Express HY-15900
      SAR245409 (XL765) is a potent and highly selective pan; inhibitor of class I PI3Ks (?/?/?/?, IC50=39/110/9/43 nM) with activity against mTOR(IC50=160-910 nM).; IC50 value: 9 nM (p110?); 39/110/9/43 nM(?/?/?/?) [1][4]; Target: mTOR/PI3K; in vitro: XL765 is active against class I PI3K (IC50 = 39, 113, 9 and 43 nM for p110?, ?, ? and ?, respectively). MedChem Express HY-15900

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.7±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.82
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 76.76
Polar Surface Area: 101 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 193.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  1769
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2669.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.6299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6993
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5477 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.8
      Log Koc:  2.093 

 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 = 0.213 (BCF = 1.632)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+012  hours   (9.688E+010 days)
    Half-Life from Model Lake : 2.536E+013  hours   (1.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.36e-007       0.546        1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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