ChemSpider 2D Image | PCNA-I1 | C17H14N2O2S

PCNA-I1

  • Molecular FormulaC17H14N2O2S
  • Average mass310.370 Da
  • Monoisotopic mass310.077606 Da
  • ChemSpider ID13044014

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 3-methyl-, 2-[(1E)-(1-hydroxy-2-naphthalenyl)methylene]hydrazide [ACD/Index Name]
444930-42-1 [RN]
N'-[(E)-(1-Hydroxy-2-naphthyl)methylen]-3-methyl-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(1-Hydroxy-2-naphthyl)methylene]-3-methyl-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(1-Hydroxy-2-naphthyl)methylene]-3-methylthiophene-2-carbohydrazide
N'-[(E)-(1-Hydroxy-2-naphtyl)méthylène]-3-méthyl-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(1-hydroxynaphthalen-2-yl)methylidene]-3-methylthiophene-2-carbohydrazide
PCNA-I1
(E)-N'-((1-hydroxynaphthalen-2-yl)methylene)-3-methylthiophene-2-carbohydrazide
[444930-42-1] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Metabolism Tocris Bioscience 5419
      DNA, RNA and Protein Synthesis Tocris Bioscience 5419
      PCNA inhibitor Tocris Bioscience 5419
      Proliferating cell nuclear antigen (PCNA) inhibitor. Directly binds PCNA trimers (Kd = 0.41 ?M), reduces chromatin-associated PCNA in cells, inhibits cell growth through induction of S and G2M arrest, and attenuates DNA replication in cells. Inhibits growth of a range of tumor cell lines in vitro with IC50 values in the nanomolar to low micromolar range. Inhibits growth of prostate tumor xenografts in mice. Tocris Bioscience 5419
      Proliferating cell nuclear antigen (PCNA) inhibitor. Directly binds PCNA trimers (Kd = 0.41 muM), reduces chromatin-associated PCNA in cells, inhibits cell growth through induction of S and G2M arrest, and attenuates DNA replication in cells. Inhibits growth of a range of tumor cell lines in vitro with IC50 values in the nanomolar to low micromolar range. Inhibits growth of prostate tumor xenografts in mice. Tocris Bioscience 5419

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 750.01
ACD/KOC (pH 5.5): 3973.93
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 612.60
ACD/KOC (pH 7.4): 3245.84
Polar Surface Area: 90 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 238.4±7.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  5.132
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.5218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0495
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1853
 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):  7.11E-008 Pa (5.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.2 
       Octanol/air (Koa) model:  7.5E+004 
   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 = 155.5896 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.242E+005
      Log Koc:  5.094 

 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 = 2.815 (BCF = 652.6)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+011  hours   (1.477E+010 days)
    Half-Life from Model Lake : 3.867E+012  hours   (1.611E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       4.93e-005       1.65         1000       
   Water     9.85            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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