ChemSpider 2D Image | NU7026 | C17H15NO3

NU7026

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID8036228

More details:

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

154447-35-5 [RN]
2-(4-Morpholinyl)-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
2-(4-Morpholinyl)-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
2-(4-morpholinyl)-4H-naphtho[1,2-b]pyran-4-one
2-(Morpholin-4-yl)-4H-benzo[h]chromen-4-one
2-(morpholin-4-yl)benzo(h)chromen-4-one
2-(Morpholin-4-yl)-benzo[h]chromen-4-one
2-(MORPHOLIN-4-YL)BENZO[H]CHROMEN-4-ONE
4H-Naphtho[1,2-b]pyran-4-one, 2-(4-morpholinyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
GSI-953 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      DNA-PK inhibitor; ATM/ATR inhibitor; PI3K inhibitor TargetMol T2433

    • Bio Activity:

      ATP-competitive inhibitor of DNA-dependent protein kinase (DNA-PK). Displays selectivity over other PIKK family enzymes (IC50 values are 0.23, 13.0, > 100 and > 100 ?M for DNA-PK, PI3K, ATM and ATR re spectively). Radiosensitizes both proliferating and quiescent mouse embryonic fibroblast cells to IR and inhibits DSB repair. Tocris Bioscience 2828
      ATP-competitive inhibitor of DNA-dependent protein kinase (DNA-PK). Displays selectivity over other PIKK family enzymes (IC50 values are 0.23, 13.0, > 100 and > 100 ?M for DNA-PK, PI3K, ATM and ATR respectively). Radiosensitizes both proliferating and quiescent mouse embryonic fibroblast cells to IR and inhibits DSB repair. Tocris Bioscience 2828
      ATP-competitive inhibitor of DNA-dependent protein kinase (DNA-PK). Displays selectivity over other PIKK family enzymes (IC50 values are 0.23, 13.0, > 100 and > 100 muM for DNA-PK, PI3K, ATM and ATR respectively). Radiosensitizes both proliferating and quiescent mouse embryonic fibroblast cells to IR and inhibits DSB repair. Tocris Bioscience 2828
      Cell Cycle/DNA Damage MedChem Express HY-15719
      Cell Cycle/DNA Damage; PI3K/Akt/mTOR ; MedChem Express HY-15719
      DNA Damage/DNA Repair; PI3K/Akt/mTOR Signaling TargetMol T2433
      DNA-dependent Protein Kinase Tocris Bioscience 2828
      DNA-PK MedChem Express HY-15719
      DNA-PK;PI3K;ATM/ATR TargetMol T2433
      Enzymes Tocris Bioscience 2828
      Kinases Tocris Bioscience 2828
      NU 7026 is a novel and potential inhibitor of the DNA repair enzyme DNA-dependent protein kinase (DNA-PK) with IC50 of 0.23 uM; displays selectivity over other PIKK family enzymes. MedChem Express
      NU 7026 is a novel and potential inhibitor of the DNA repair enzyme DNA-dependent protein kinase (DNA-PK) with IC50 of 0.23 uM; displays selectivity over other PIKK family enzymes.; IC50 Value: 0.23 uM [1]; Target: DNA-PK; in vitro: In primary CLL-lymphocytes, chlorambucil plus NU7026 has synergistic cytotoxic activity at nontoxic doses of NU7026. MedChem Express HY-15719
      Selective DNA-PK inhibitor Tocris Bioscience 2828

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.75
ACD/KOC (pH 5.5): 828.12
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.75
ACD/KOC (pH 7.4): 828.13
Polar Surface Area: 39 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 211.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  4697
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1009.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1997
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8361
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.0338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4226 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.9
      Log Koc:  2.586 

 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 = -0.157 (BCF = 0.696)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.768E+007  hours   (3.653E+006 days)
    Half-Life from Model Lake : 9.565E+008  hours   (3.985E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00015         1.23         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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