ChemSpider 2D Image | Indibulin | C22H16ClN3O2

Indibulin

  • Molecular FormulaC22H16ClN3O2
  • Average mass389.834 Da
  • Monoisotopic mass389.093109 Da
  • ChemSpider ID2826

More details:

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

1H-Indole-3-acetamide, 1-[(4-chlorophenyl)methyl]-α-oxo-N-4-pyridinyl- [ACD/Index Name]
2-[1-(4-Chlorbenzyl)-1H-indol-3-yl]-2-oxo-N-(4-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-[1-(4-Chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-(4-pyridinyl)acetamide [ACD/IUPAC Name]
2-[1-(4-Chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-(4-pyridinyl)acétamide [French] [ACD/IUPAC Name]
2-[1-(4-chlorobenzyl)-1H-indol-3-yl]-2-oxo-N-(pyridin-4-yl)acetamide
2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxo-N-(pyridin-4-yl)acetamide
204205-90-3 [RN]
Indibulin [INN]
[204205-90-3] [RN]
1H-Indole-3-acetamide, 1-[(4-chlorophenyl)methyl]-α-oxo-N-(4-pyridinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80K4H2RB8P [DBID]
8453 [DBID]
D-24851 [DBID]
ZIO-301 [DBID]
D 24851 [DBID]
D-24851; Indibulin [DBID]
NCGC00160428-01 [DBID]
SBB013544 [DBID]
UNII:80K4H2RB8P [DBID]
UNII-80K4H2RB8P [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 3728
      Cytoskeleton and Motor Proteins Tocris Bioscience 3728
      Microtubule destabilizer Tocris Bioscience 3728
      Microtubule destabilizer that blocks tubulin polymerization (IC50 = 0.3 ?M). Blocks cell cycle progression at metaphase and displays antitumor activity against a variety of malignancies in vitro (IC50 values ranging from 0.036 - 0.285 ?M). Induces complete tumor remission in the Yoshida AH13 rat sarcoma model in vivo. Lacks neurotoxicity due to an ability to discriminate between posttranslationally modified tubulin in mature neuronal microtubules and less-modified tubulin present in immature neuronal or nonneuronal microtubules. Displays oral availability and efficacy towards MDR tumor cells. Tocris Bioscience 3728
      Microtubule destabilizer that blocks tubulin polymerization (IC50 = 0.3 ?M). Blocks cell cycle progression at metaphase and displays antitumor activity against a variety of malignancies in vitro (IC50 values ranging from 0.036 - 0.285 ?M). Induces complete tumor remission in the Yoshida AH13 rat sarcoma model in vivo. Lacks neurotoxicity due to an ability to discriminate between posttranslationall y modified tubulin in mature neuronal microtubules and less-modified tubulin present in immature neuronal or nonneuronal microtubules. Displays oral availability and efficacy towards MDR tumor cells. Tocris Bioscience 3728
      Microtubule destabilizer that blocks tubulin polymerization (IC50 = 0.3 muM). Blocks cell cycle progression at metaphase and displays antitumor activity against a variety of malignancies in vitro (IC50 values ranging from 0.036 - 0.285 muM). Induces complete tumor remission in the Yoshida AH13 rat sarcoma model in vivo. Lacks neurotoxicity due to an ability to discriminate between posttranslationally modified tubulin in mature neuronal microtubules and less-modified tubulin present in immature neuronal or nonneuronal microtubules. Displays oral availability and efficacy towards MDR tumor cells. Tocris Bioscience 3728
      Microtubules Tocris Bioscience 3728
  • Gas Chromatography

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: 1.665
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 980.71
ACD/KOC (pH 5.5): 4251.09
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1473.72
ACD/KOC (pH 7.4): 6388.13
Polar Surface Area: 64 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 296.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1.387
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -16.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4351
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8627  (months      )
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2972
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7409
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 20.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  4.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0848 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.845E+004
      Log Koc:  4.685 

 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 = 2.372 (BCF = 235.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.627E+014  hours   (3.595E+013 days)
    Half-Life from Model Lake : 9.411E+015  hours   (3.921E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       9.32e-008       1.7          1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


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