ChemSpider 2D Image | PX-12 | C7H12N2S2

PX-12

  • Molecular FormulaC7H12N2S2
  • Average mass188.314 Da
  • Monoisotopic mass188.044189 Da
  • ChemSpider ID189920

More details:

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

141400-58-0 [RN]
1H-Imidazole, 2-[(1-methylpropyl)dithio]- [ACD/Index Name]
2-(butan-2-yldisulfanyl)-1H-imidazole
2-(sec-Butyldisulfanyl)-1H-imidazol [German] [ACD/IUPAC Name]
2-(sec-Butyldisulfanyl)-1H-imidazole [ACD/IUPAC Name]
2-(sec-Butyldisulfanyl)-1H-imidazole [French] [ACD/IUPAC Name]
2-[(1-Methylpropyl)dithio]-1H-imidazole
8PQ9CZ8BTJ
MFCD18086851
PX-12
More...

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

PX 12 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Immunologic Factors TargetMol T2283

    • Bio Activity:

      Enzymes Tocris Bioscience 2954
      Immunology/Inflammation TargetMol T2283
      Other Reductase Tocris Bioscience 2954
      Others MedChem Express HY-13734
      PX-12(IV-2) is an irreversible inhibitor of Thioredoxin-1(Trx-1) currently in clinical development as an antitumor agent; IC50=7 uM in Hela, MTT assay, 72 h.; IC50 value: 7 uM (Hela,72 h, MTT) [1]; Target: Thioredoxin-1; in vitro: Based on MTT assays, PX-12 inhibited the growth of HeLa cells with an IC50 value of ~7 ?M at 72 h. MedChem Express HY-13734
      Reductases Tocris Bioscience 2954
      Thioredoxin-1 TargetMol T2283
      Thioredoxin-1 (Trx-1) inhibitor; irreversibly inactivates Trx-1 as a substrate for reduction by thioredoxin reductase (TR); competitively inhibits the reduction of Trx-1 by TR (Ki = 30.8 ?M). Attenuat es expression of HIF-1?, VEGF and iNOS (IC50 values are 7.2, 10.4 and 18.1 ?M respectively). Exhibits antitumor activity; directly inhibits tubulin in vitro and decreases tumor microvessel density in vivo. Tocris Bioscience 2954
      Thioredoxin-1 (Trx-1) inhibitor; irreversibly inactivates Trx-1 as a substrate for reduction by thioredoxin reductase (TR); competitively inhibits the reduction of Trx-1 by TR (Ki = 30.8 ?M). Attenuates expression of HIF-1?, VEGF and iNOS (IC50 values are 7.2, 10.4 and 18.1 ?M respectively). Exhibits antitumor activity; directly inhibits tubulin in vitro and decreases tumor microvessel density in vivo. Tocris Bioscience 2954
      Thioredoxin-1 (Trx-1) inhibitor; irreversibly inactivates Trx-1 as a substrate for reduction by thioredoxin reductase (TR); competitively inhibits the reduction of Trx-1 by TR (Ki = 30.8 muM). Attenuates expression of HIF-1alpha, VEGF and iNOS (IC50 values are 7.2, 10.4 and 18.1 muM respectively). Exhibits antitumor activity; directly inhibits tubulin in vitro and decreases tumor microvessel density in vivo. Tocris Bioscience 2954
      Thioredoxin-1 inhibitor Tocris Bioscience 2954
      TrxR Tocris Bioscience 2954

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

Density: 1.2±0.1 g/cm3
Boiling Point: 330.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.4±23.2 °C
Index of Refraction: 1.590
Molar Refractivity: 53.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 52.53
ACD/KOC (pH 5.5): 547.22
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.42
ACD/KOC (pH 7.4): 723.14
Polar Surface Area: 79 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 157.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-006  (Modified Grain method)
    Subcooled liquid VP: 4.73E-005 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):  329.4
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3462
 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):  0.00631 Pa (4.73E-005 mm Hg)
  Log Koa (Koawin est  ): 7.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  5.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.000441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 445.0957 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.302 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.2
      Log Koc:  2.490 

 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 = 1.268 (BCF = 18.52)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2035  hours   (84.81 days)
    Half-Life from Model Lake : 2.232E+004  hours   (930 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0623          0.577        1000       
   Water     27.2            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.209           3.24e+003    0          
     Persistence Time: 445 hr

Click to predict properties on the Chemicalize site


Advertisement