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Search term: XUBJEDZHBUPBKL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Wiskostatin | C17H18Br2N2O

Wiskostatin

  • Molecular FormulaC17H18Br2N2O
  • Average mass426.146 Da
  • Monoisotopic mass423.978577 Da
  • ChemSpider ID2055843

More details:

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

(S)-WISKOSTATIN
1-(3,6-Dibrom-9H-carbazol-9-yl)-3-(dimethylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(dimethylamino)-2-propanol [ACD/IUPAC Name]
1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(diméthylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol
1-(3,6-Dibromo-carbazol-9-yl)-3-dimethylamino-propan-2-ol
253449-04-6 [RN]
9H-Carbazole-9-ethanol, 3,6-dibromo-α-[(dimethylamino)methyl]- [ACD/Index Name]
MFCD00218393 [MDL number]
More...

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

BAS 00340746 [DBID]
Bio2_000480 [DBID]
Bio2_000960 [DBID]
CBDivE_008357 [DBID]
CCRIS 4693 [DBID]
KBio2_000620 [DBID]
KBio2_003188 [DBID]
KBio2_005756 [DBID]
KBio3_001099 [DBID]
KBio3_001100 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      N-WASP inhibitor TargetMol T2164

    • Chemical Class:

      A member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78012, CHEBI:78012

    • Bio Activity:

      Actin Tocris Bioscience 4434
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0658
      Cell Biology Tocris Bioscience 4434
      Cell Cycle/Checkpoint TargetMol T2164
      Cytoskeleton and Motor Proteins Tocris Bioscience 4434
      Inhibitor of neural Wiskott-Aldrich syndrome protein (N-WASP) activity. Interacts with the regulatory GTPase-binding domain of N-WASP; inhibits activation of Arp2/3 complex by maintaining N-WASP in an inactive conformation. Also inhibits PIP2-induced actin polymerization (EC50 ~ 4?M). Tocris Bioscience 4434
      Inhibitor of neural Wiskott-Aldrich syndrome protein (N-WASP) activity. Interacts with the regulatory GTPase-binding domain of N-WASP; inhibits activation of Arp2/3 complex by maintaining N-WASP in an inactive conformation. Also inhibits PIP2-induced actin polymerization (EC50 ~ 4muM). Tocris Bioscience 4434
      Inhibitor of neural Wiskott-Aldrich syndrome protein (N-WASP) activity. Interacts with the regulatory GTPase-binding domain of N-WASP; inhibits activation of Arp2/3 complex by maintaining N-WASP in an inactive conformation. Also inhibits PIP2-induced actin polymerization (EC50 ~ 4?M). Tocris Bioscience 4434
      N-WASP inhibitor; inhibits Arp2/3 activation Tocris Bioscience 4434
      Potent and selective neural Wiskott-Aldrich syndrome protein (N-WASP) inhibitor that interacts with GTPase- binding domain. Inhibits Arp2/3 complex activation. Decreases cellular ATP levels and inhibits cytokinesis but not mitosis. A carbazole derivative. Hello Bio HB0658
      Potent, selective N-WASP inhibitor Hello Bio HB0658
      Proteins - Other/N-WASP Hello Bio HB0658
      WASP;(Arp)2/3 TargetMol T2164

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

Density: 1.6±0.1 g/cm3
Boiling Point: 320.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 147.4±22.3 °C
Index of Refraction: 1.657
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 19.41
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 217.25
ACD/KOC (pH 7.4): 740.11
Polar Surface Area: 28 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 263.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  0.4241
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2775
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   2.7673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9516
 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):  8.55E-008 Pa (6.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.1 
       Octanol/air (Koa) model:  1.04E+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 =  97.9921 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.946E+004
      Log Koc:  4.289 

 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 = 1.890 (BCF = 77.67)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+011  hours   (5.38E+009 days)
    Half-Life from Model Lake : 1.409E+012  hours   (5.869E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       7.98e-005       2.62         1000       
   Water     8.21            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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