PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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]
9007
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
tozasertib [French] [INN]
tozasertib [Spanish] [INN]
More...

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

MK-0457 [DBID]
VX-680 [DBID]
cid_5494449 [DBID]
Kinome_3803 [DBID]
MK 0457 [DBID]
VX 680 [DBID]
VX680 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1540
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1540
      no pictogram Axon Medchem 1540
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1540
      Warning Axon Medchem 1540
    • Target Organs:

      Aurora Kinase inhibitor TargetMol T2509
    • Bio Activity:

      Aurora A;Aurora C;Aurora B; FLT3;Bcr-Abl TargetMol T2509
      Aurora Kinase MedChem Express HY-10161
      Aurora Kinases Tocris Bioscience 5907
      Cell Cycle/Checkpoint TargetMol T2509
      Cell Cycle/DNA Damage MedChem Express HY-10161
      Cell Cycle/DNA Damage; MedChem Express HY-10161
      Enzymes Tocris Bioscience 5907
      High affinity and selective Aurora kinase inhibitor Tocris Bioscience 5907
      High affinity and selective Aurora kinase inhibitor (Ki values are 0.6, 5 and 18 nM for Aurora A, Aurora C and Aurora B, respectively). Also exhibits affinity for FLT-3 and Abl. Exhibits selectivity for Aurora kinase over 190 other protein kinases. Inhibits proliferation and induces apoptosis in a number of cancer cell lines in vitro. Reduces tumor size in leukemia and colon cancer cell xenografts in mice. Tocris Bioscience 5907
      Kinases Tocris Bioscience 5907
      Tozasertib (MK-0457; VX-680) is the inhibitor of Aurora-A, -B, -C kinases with Ki values of 0.6, 18, 4.6 nM respectively. MedChem Express
      Tozasertib (MK-0457; VX-680) is the inhibitor of Aurora-A, -B, -C kinases with Ki values of 0.6, 18, 4.6 nM respectively.; IC50 Value: 0.6 nM(Ki for Aurora A); 18 nM (Ki for Aurora B); 4.6 nM (Ki for Aurora C); Target: Aurora Kinase; in vitro: VX-680 induces similar cytotoxicity with IC50 of approximately 300 nM and exhibits an AUR B-like inhibitory phenotype of G2/M arrest, endoreduplication and apoptosis in BaF3 cells transfected with ABL or FLT-3 (mutant and wild type) kinases. MedChem Express HY-10161

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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






Advertisement