ChemSpider 2D Image | ABT 751 | C18H17N3O4S

ABT 751

  • Molecular FormulaC18H17N3O4S
  • Average mass371.410 Da
  • Monoisotopic mass371.093964 Da
  • ChemSpider ID2299887

More details:

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

141430-65-1 [RN]
ABT 751
Benzenesulfonamide, N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxy- [ACD/Index Name]
N-[2-[(4-Hydroxyphenyl)amino]-3-pyridinyl]-4-methoxybenzenesulfonamide
N-{2-[(4-Hydroxyphenyl)amino]-3-pyridinyl}-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{2-[(4-Hydroxyphényl)amino]-3-pyridinyl}-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[(4-Hydroxyphenyl)amino]-3-pyridinyl}-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
[141430-65-1] [RN]
1,3-Dimethoxypropan-2-amine
141430-65-1 (free base)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ABT-751 [DBID]
WDT5V5OB9F [DBID]
E 7010 [DBID]
E-7010 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Microtubule Associated inhibitor TargetMol T1758

    • Bio Activity:

      ABT-751(E 7010) is a novel bioavailable tubulin-binding and antimitotic sulfonamide agent with IC50 of about 1.5 and 3.4 ?M in neuroblastoma and non-neuroblastoma cell lines, respectively.; IC50 Value: 1.5 ?M(neuroblastoma); 3.4 ?M(non-neuroblastoma); Target: Microtubule/Tubulin; in vitro: ABT-751 shows the selective cytotoxicity with IC50 of 0.6?2.6 ?M in neuroblastoma and 0.7?4.6 ?M in other solid tumor cell lines. MedChem Express HY-13270
      Antimitotic agent, inhibits microtubule polymerization. Binds to ?-tubulin on the colchine site; blocks cell cycle at G2M phase and induces apoptosis. Exhibits antitumor activity. Also displays activi ty in cell lines resistant to vincristine, doxorubicin and cisplatin. Orally bioavailable. Tocris Bioscience 4138
      Antimitotic agent, inhibits microtubule polymerization. Binds to ?-tubulin on the colchine site; blocks cell cycle at G2M phase and induces apoptosis. Exhibits antitumor activity. Also displays activity in cell lines resistant to vincristine, doxorubicin and cisplatin. Orally bioavailable. Tocris Bioscience 4138
      Antimitotic agent, inhibits microtubule polymerization. Binds to beta-tubulin on the colchine site; blocks cell cycle at G2M phase and induces apoptosis. Exhibits antitumor activity. Also displays activity in cell lines resistant to vincristine, doxorubicin and cisplatin. Orally bioavailable. Tocris Bioscience 4138
      Cell Biology Tocris Bioscience 4138
      Cell Cycle/Checkpoint TargetMol T1758
      Cell Cycle/DNA Damage MedChem Express HY-13270
      Cell Cycle/DNA Damage; MedChem Express HY-13270
      Cytoskeleton and Motor Proteins Tocris Bioscience 4138
      Inhibitor of microtubule polymerization; antimitotic and antitumor Tocris Bioscience 4138
      microtubule/tublin TargetMol T1758
      Microtubule/Tubulin MedChem Express HY-13270
      Microtubules Tocris Bioscience 4138

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 287.0±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 245.78
ACD/KOC (pH 5.5): 1742.84
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 201.50
ACD/KOC (pH 7.4): 1428.85
Polar Surface Area: 109 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 260.2±3.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  42.29
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -16.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3288
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 19.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  3.94E+006 
   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 = 152.0215 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  8.644E+004
      Log Koc:  4.937 

 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 = 1.135 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+015  hours   (1.285E+014 days)
    Half-Life from Model Lake : 3.363E+016  hours   (1.401E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.43e-008       1.69         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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