ChemSpider 2D Image | 2-PHENYLNAPHTHO[2,3-D][1,3]OXAZOLE-4,9-DIONE | C17H9NO3

2-PHENYLNAPHTHO[2,3-D][1,3]OXAZOLE-4,9-DIONE

  • Molecular FormulaC17H9NO3
  • Average mass275.258 Da
  • Monoisotopic mass275.058258 Da
  • ChemSpider ID444479

More details:

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

2-PHENYL-4H,9H-NAPHTHO[2,3-D][1,3]OXAZOLE-4,9-DIONE
2-PHENYLNAPHTHO[2,3-D][1,3]OXAZOLE-4,9-DIONE
63388-44-3 [RN]
[63388-44-3] [RN]
1-((2R,4S,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione
2-phenyl-4,9-dioxo-4,9-dihydro-naphtho[2,3-d]oxazole
2-phenylbenzo[f][1,3]benzoxazole-4,9-dione
2-phenyl-naphtho[2,3-d]oxazole-4,9-dione
2-Phenylnaphtho[2,3-d]oxazole-4,9-dione
2-phenyl-naphthoxazole-4,9-quinone
More...

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

AIDS180690 [DBID]
AIDS-180690 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15757
      Cell Cycle/DNA Damage; MedChem Express HY-15757
      Deubiquitinase MedChem Express HY-15757
      SJB2-043 is one of analogs/derivatives of C527, which is a novel and potent USP1 (ubiquitin-specific protease 1) inhibitor. MedChem Express HY-15757
      SJB2-043 is one of analogs/derivatives of C527, which is a novel and potent USP1 (ubiquitin-specific protease 1) inhibitor. ;IC50 Value: 0.544 uM (USP1) [1];Target: USP1Cells were treated with SJB2-043 for 24 hrs and cell extracts were incubated with HA-Ub-VS, followed by immunoblotting with anti-USP1 or anti-HA antibodies. Consistent with our previous studies and the most recent studies by Piatkov et al (24, 31, 33), USP1 in the untreated cells was detected on western blot as a doublet; full length USP1 and an auto-cleaved USP1 with only N-terminus. The Ub-USP1 conjugates were generated in the untreated cell lysates and were detected by an increase in molecular weight of USP1. However, the formation of the Ub-USP1 conjugate was inhibited by the addition of SJB2-043. Ub-aldehyde, a potent known nonspecific DUB inhibitor, caused a complete loss of USP1-Ub-VS conjugates in this competition assay. SJB2-043 inhibited the Ub-VS labeling of a limited number of endogenous DUB enzymes. In MedChem Express HY-15757

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.2±29.6 °C
Index of Refraction: 1.656
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.17
ACD/KOC (pH 5.5): 1858.86
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.17
ACD/KOC (pH 7.4): 1858.86
Polar Surface Area: 60 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 200.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-007 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):  3.087
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.4983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2027
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5884
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  22.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2366 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3804
      Log Koc:  3.580 

 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 = 0.833 (BCF = 6.814)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+009  hours   (1.269E+008 days)
    Half-Life from Model Lake : 3.322E+010  hours   (1.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       7.08e-006       19.4         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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