ChemSpider 2D Image | Tozasertib | C23H28N8OS

Tozasertib

  • Molecular FormulaC23H28N8OS
  • Average mass464.586 Da
  • Monoisotopic mass464.210663 Da
  • ChemSpider ID4591897

More details:

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

234335M86K
639089-54-6 [RN]
Cyclopropanecarboxamide, N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]- [ACD/Index Name]
N-[4-({4-(4-Methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl}sulfanyl)phenyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[4-({4-(4-Methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl}sulfanyl)phenyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[4-({4-(4-Méthyl-1-pipérazinyl)-6-[(5-méthyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl}sulfanyl)phényl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-[4-({4-(4-Methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide
N-[4-({4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide
tozasertib [French] [INN]
tozasertib [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9007 [DBID]
MK-0457 [DBID]
VX-680 [DBID]
cid_5494449 [DBID]
Kinome_3803 [DBID]
MK 0457 [DBID]
VX 680 [DBID]
VX680 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.46
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 17.44
    ACD/KOC (pH 7.4): 239.36
    Polar Surface Area: 127 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 83.3±5.0 dyne/cm
    Molar Volume: 330.5±5.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-017  (Modified Grain method)
    Subcooled liquid VP: 9.91E-014 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):  34
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6810 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -22.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1469
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3989  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6300  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6488
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8639
 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):  1.32E-011 Pa (9.91E-014 mm Hg)
  Log Koa (Koawin est  ): 24.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+005 
       Octanol/air (Koa) model:  9.66E+011 
   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 = 310.3601 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.813 Min
   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    :  9.968E+004
      Log Koc:  4.999 

 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 = 0.697 (BCF = 4.977)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.147E+021  hours   (1.311E+020 days)
    Half-Life from Model Lake : 3.433E+022  hours   (1.43E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       4.63e-011       0.827        1000       
   Water     28.7            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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