ChemSpider 2D Image | PR-619 | C7H5N5S2

PR-619

  • Molecular FormulaC7H5N5S2
  • Average mass223.278 Da
  • Monoisotopic mass222.998642 Da
  • ChemSpider ID2096054

More details:

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

{[2,6-diamino-5-(cyanosulfanyl)pyridin-3-yl]sulfanyl}formonitrile
2,6-Diamino-3,5-dithiocyanopyridine
2,6-Diamino-3,5-pyridindiylbis(thiocyanat) [German] [ACD/IUPAC Name]
2,6-Diamino-3,5-pyridinediyl bis(thiocyanate) [ACD/IUPAC Name]
2,6-diamino-5-(cyanothio)pyridin-3-yl thiocyanate
2,6-Diaminopyridine-3,5-bis(thiocyanate)
2645-32-1 [RN]
Bis(thiocyanate) de 2,6-diamino-3,5-pyridinediyle [French] [ACD/IUPAC Name]
MFCD00830384 [MDL number]
PR-619
More...

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

CCRIS 4693 [DBID]
Maybridge3_003257 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      DUB inhibitor TargetMol T1862

    • Bio Activity:

      Broad spectrum DUB inhibitor Tocris Bioscience 4482
      Broad spectrum, reversible DUB inhibitor. Exhibits limited activity against other proteases. Induces accumulation of polyubiquitinated proteins, but has no direct inhibitory effect on the proteasome. Cytotoxic in HEK293T and colorectal cancer cells. Stabilizes microtubule network in oligodendroglial cells. Tocris Bioscience 4482
      Broad spectrum, reversible DUB inhibitor. Exhibits limited activity against other proteases. Induces accumulation of polyubiquitinated proteins, but has no direct inhibitory effect on the proteasome. Cytotoxic in HEK293T and colorectal cancer cells. Stabilizes microtubule network in oligodendroglial cells. Tocris Bioscience 4482
      Cell Cycle/DNA Damage; MedChem Express HY-13814
      Deubiquitinase MedChem Express HY-13814
      Deubiquitinating Enzymes Tocris Bioscience 4482
      Enzymes Tocris Bioscience 4482
      JOSD2 TargetMol T1862
      PR-619 is a broad-range DUB inhibitor with potential for further development as a chemotherapeutic agent in cancer therapy. MedChem Express http://www.medchemexpress.com/ky02111.html
      Proteases Tocris Bioscience 4482
      Ubiquitination TargetMol T1862

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

Density: 1.6±0.1 g/cm3
Boiling Point: 406.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±28.7 °C
Index of Refraction: 1.764
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.43
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.43
Polar Surface Area: 163 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 120.6±5.0 dyne/cm
Molar Volume: 137.9±5.0 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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  4035
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7935e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0192
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2217  (months      )
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8261
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  3.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2123 E-12 cm3/molecule-sec
      Half-Life =    50.376 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  477.3
      Log Koc:  2.679 

 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 = 0.124 (BCF = 1.329)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+014  hours   (1.564E+013 days)
    Half-Life from Model Lake : 4.096E+015  hours   (1.707E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.24e-010       1.21e+003    1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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