ChemSpider 2D Image | ML 141 | C22H21N3O3S

ML 141

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2222957

More details:

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

4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
4-[4,5-dihydro-5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl]-benzenesulfonamide
4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide
4-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[5-(4-Méthoxyphényl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]benzenesulfonamide
71203-35-5 [RN]
Benzenesulfonamide, 4-[4,5-dihydro-5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl]- [ACD/Index Name]
MFCD05987165
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Rho inhibitor TargetMol T2463

    • Bio Activity:

      Allosteric inhibitor of Cdc42 GTPase (EC50 = 2.1 ?M). Selective for Cdc42 over other members of the Rho GTPase family including Rac1, Rab2 and Rab7. Inhibits ovarian cancer cell migration in vitro. Tocris Bioscience 4266
      Allosteric inhibitor of Cdc42 GTPase (EC50 = 2.1 muM). Selective for Cdc42 over other members of the Rho GTPase family including Rac1, Rab2 and Rab7. Inhibits ovarian cancer cell migration in vitro. Tocris Bioscience 4266
      ATPases/GTPases Tocris Bioscience 4266
      cdc42 TargetMol T2463
      Cell Cycle/Checkpoint TargetMol T2463
      Cell Cycle/DNA Damage MedChem Express HY-12755
      Cell Cycle/DNA Damage; MedChem Express HY-12755
      Enzymes Tocris Bioscience 4266
      GTPase Tocris Bioscience 4266
      ML141(CID-2950007) is a potent, selective and reversible non-competitive inhibitor of Cdc42 GTPase(IC50=200 nM) with low micromolar potency and selectivity against other members of the Rho family of G TPases (Rac1, Rab2, Rab7). MedChem Express http://www.medchemexpress.com/E6446-dihydrochloride.html
      ML141(CID-2950007) is a potent, selective and reversible non-competitive inhibitor of Cdc42 GTPase(IC50=200 nM) with low micromolar potency and selectivity against other members of the Rho family of GTPases (Rac1, Rab2, Rab7). MedChem Express HY-12755
      Selective inhibitor of Cdc42 Rho family GTPase Tocris Bioscience 4266
      small GTPase MedChem Express HY-12755

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.66
ACD/KOC (pH 5.5): 806.14
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.59
ACD/KOC (pH 7.4): 805.37
Polar Surface Area: 93 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 310.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-012  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  0.1849
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8136
   Biowin2 (Non-Linear Model)     :   0.7807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1877
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1748
 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):  8.73E-008 Pa (6.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.4 
       Octanol/air (Koa) model:  252 
   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 =  48.7643 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 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    :  3.963E+005
      Log Koc:  5.598 

 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 = 3.062 (BCF = 1154)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.389E+008  hours   (2.662E+007 days)
    Half-Life from Model Lake : 6.969E+009  hours   (2.904E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0213          5.26         1000       
   Water     9.14            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement