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 | Rabusertib | C18H22BrN5O3

Rabusertib

  • Molecular FormulaC18H22BrN5O3
  • Average mass436.303 Da
  • Monoisotopic mass435.090607 Da
  • ChemSpider ID10130131
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Rabusertib [INN] [USAN]
1-(5-bromo-4-methyl-2-{[(2S)-morpholin-2-yl]methoxy}phenyl)-3-(5-methylpyrazin-2-yl)urea
1-[5-bromo-4-methyl-2-S-(morpholin-2-yl-methoxy)-phenyl]-3-(5-methyl-pyrazin-2-yl)-urea
1-{5-Brom-4-methyl-2-[(2S)-2-morpholinylmethoxy]phenyl}-3-(5-methyl-2-pyrazinyl)harnstoff [German] [ACD/IUPAC Name]
1-{5-Bromo-4-methyl-2-[(2S)-2-morpholinylmethoxy]phenyl}-3-(5-methyl-2-pyrazinyl)urea [ACD/IUPAC Name]
1-{5-Bromo-4-méthyl-2-[(2S)-2-morpholinylméthoxy]phényl}-3-(5-méthyl-2-pyrazinyl)urée [French] [ACD/IUPAC Name]
3-{5-bromo-4-methyl-2-[(2S)-morpholin-2-ylmethoxy]phenyl}-1-(5-methylpyrazin-2-yl)urea
3S9L1NU6U7
911222-45-2 [RN]
9561
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14720
      Cell Cycle/DNA Damage; MedChem Express HY-14720
      Checkpoint Kinase (Chk) MedChem Express HY-14720
      LY2603618(IC-83) is a potent and selective small molecule inhibitor of Chk1 protein kinase activity in vitro (IC50=7 nM) and the first selective Chk1 inhibitor to enter clinical cancer trials. MedChem Express
      LY2603618(IC-83) is a potent and selective small molecule inhibitor of Chk1 protein kinase activity in vitro (IC50=7 nM) and the first selective Chk1 inhibitor to enter clinical cancer trials.; IC50 Value: 7 nM; Target: Chk1; in vitro: LY2603618 treatment impairs DNA synthesis, increases DNA damage (via mitotic defects), induces apoptosis, and has synergistic activity with pemetrexed, especially in p53 mutant tumor cells. MedChem Express HY-14720
      LY2603618(IC-83) is a potent and selective small molecule inhibitor of Chk1 protein kinase activity in vitro (IC50=7 nM) and the first selective Chk1 inhibitor to enter clinical cancer trials.;IC50 Value: 7 nM;Target: Chk1;In vitro: LY2603618 treatment impairs DNA synthesis, increases DNA damage (via mitotic defects), induces apoptosis, and has synergistic activity with pemetrexed, especially in p53 mutant tumor cells. Chk1 is an ATP-dependent serine-threonine kinase and a key component in the DNA replication-monitoring checkpoint system activated by double-stranded breaks (DSBs). Chk1 contributes to all currently defined cell cycle checkpoints, including G1/S, intra-S-phase, G2/M, and the mitotic spindle checkpoint. By inhibiting the activity of chk1, LY2603618 prevents the repair of DNA caused by DNA-damaging agents, thus potentiating the antitumor efficacies of various chemotherapeutic agents. However, preclinical data involving LY2603618 has not been published until now.;In vi MedChem Express HY-14720

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

Density: 1.5±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.1±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 64.47
Polar Surface Area: 97 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 298.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-010 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):  6.519
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -18.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4772
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9069  (months      )
   Biowin4 (Primary Survey Model) :   3.0383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4857
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 21.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  1.22E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9201 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.8
      Log Koc:  2.720 

 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 = 1.505 (BCF = 31.97)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+017  hours   (1.435E+016 days)
    Half-Life from Model Lake : 3.758E+018  hours   (1.566E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       4.08e-011       1.5          1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement