ChemSpider 2D Image | NU7441 | C25H19NO3S

NU7441

  • Molecular FormulaC25H19NO3S
  • Average mass413.488 Da
  • Monoisotopic mass413.108551 Da
  • ChemSpider ID9502382

More details:






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

4H-1-Benzopyran-4-one, 8-(dibenzo[b,d]thien-4-yl)-2-(4-morpholinyl)- [ACD/Index Name]
503468-95-9 [RN]
8-(Dibenzo[b,d]thiophen-4-yl)-2-(4-morpholinyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-(Dibenzo[b,d]thiophen-4-yl)-2-(4-morpholinyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-(Dibenzo[b,d]thiophén-4-yl)-2-(4-morpholinyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-(Dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one
8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chromen-4-one
NU 7441
NU7441
NU-7441
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1463
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1463
      no pictogram Axon Medchem 1463
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1463
      Warning Axon Medchem 1463
    • Bio Activity:

      BET bromodomain MedChem Express HY-11006
      BET bromodomain DNA-PK MedChem Express HY-11006
      Cell Cycle/DNA Damage MedChem Express HY-11006
      Cell Cycle/DNA Damage; PI3K/Akt/mTOR ; MedChem Express HY-11006
      DNA-dependent Protein Kinase Tocris Bioscience 3712
      Enzymes Tocris Bioscience 3712
      Kinases Tocris Bioscience 3712
      KU-57788(NU7441) is a potent and selective DNA-dependent protein kinase (DNA-PK) inhibitor with IC50 value of are 14 nM; 1700, 5000, MedChem Express http://www.medchemexpress.com/gnf-2.html
      KU-57788(NU7441) is a potent and selective DNA-dependent protein kinase (DNA-PK) inhibitor with IC50 value of are 14 nM; 1700, 5000, >100000 and >100000 nM for mTOR, PI 3K, ATM and ATR respectively; also is a modest inhibitor of BRD4 and BRDT with IC50s of 1 and 3.5 uM respectively.; IC50 value: 14 nM (DNA-PK)[1]; 1/3.5 uM(BRD4/BRDT) [4]; Target: DNA-PK; BRD4/BRDT; in vitro: NU7441 increased the cytotoxicity of ionizing radiation and etoposide in SW620, LoVo, and V3-YAC cells but not in V3 cells, confirming that potentiation was due to DNA-PK inhibition. MedChem Express HY-11006
      Potent and selective DNA-PK inhibitor Tocris Bioscience 3712
      Potent and selective DNA-PK inhibitor (IC50 = 14 nM). Selective for DNA-PK over a range of kinases including mTOR, PI 3-K, ATM and ATR. Potentiates the effects of doxorubicin (Cat. No. 2252) and etopo side (Cat. No. 1226) in vitro and etoposide in vivo. Also enhances CRISP-Cas9-mediated homology-directed repair (HDR) efficiency, and attenuates nonhomologous end-joining (NHEJ). Tocris Bioscience 3712
      Potent and selective DNA-PK inhibitor (IC50 = 14 nM). Selective for DNA-PK over a range of kinases including mTOR, PI 3-K, ATM and ATR. Potentiates the effects of doxorubicin (Cat. No. 2252) and etoposide (Cat. No. 1226) in vitro and etoposide in vivo. Also enhances CRISPR-Cas9-mediated homology-directed repair (HDR) efficiency 2 to 3-fold, and decreases nonhomologous end-joining (NHEJ) frequency ~40%. Tocris Bioscience 3712
      Potent and selective DNA-PK inhibitor (IC50 = 14 nM). Selective for DNA-PK over a range of kinases including mTOR, PI 3-K, ATM and ATR. Potentiates the effects of doxorubicin (Cat. No. 2252) and etoposide (Cat. No. 1226) in vitro and etoposide in vivo. Also enhances CRISPR-Cas9-mediated homology-directed repair (HDR) efficiency, and attenuates nonhomologous end-joining (NHEJ). Tocris Bioscience 3712

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6820.21
ACD/KOC (pH 5.5): 19311.78
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6820.28
ACD/KOC (pH 7.4): 19311.97
Polar Surface Area: 67 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 300.3±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.4481
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1923 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 :   3.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3425
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9908  (months      )
   Biowin4 (Primary Survey Model) :   2.9215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3210
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5873
 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):  5.23E-008 Pa (3.92E-010 mm Hg)
  Log Koa (Koawin est  ): 16.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.4 
       Octanol/air (Koa) model:  3.22E+003 
   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 = 289.3099 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.619 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.070001 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.731 Hrs
   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    :  1.327E+004
      Log Koc:  4.123 

 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 = 2.590 (BCF = 389)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.431E+010  hours   (1.43E+009 days)
    Half-Life from Model Lake : 3.743E+011  hours   (1.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000571        0.67         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.75            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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