ChemSpider 2D Image | HMN-214 | C22H20N2O5S

HMN-214

  • Molecular FormulaC22H20N2O5S
  • Average mass424.470 Da
  • Monoisotopic mass424.109283 Da
  • ChemSpider ID8064262

  • Double-bond stereo - Double-bond stereo

More details:

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

173529-46-9 [RN]
Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[(E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]- [ACD/Index Name]
HMN-214
N-(4-methoxyphenyl)sulfonyl-N-[2-[2-(1-oxido-4-pyridin-1-iumyl)ethenyl]phenyl]acetamide
N-[(4-Methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]acetamide
N-[(4-Methoxyphenyl)sulfonyl]-N-{2-[(E)-2-(1-oxido-4-pyridinyl)vinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-[(4-Methoxyphenyl)sulfonyl]-N-{2-[(E)-2-(1-oxido-4-pyridinyl)vinyl]phenyl}acetamide [ACD/IUPAC Name]
N-[(4-Méthoxyphényl)sulfonyl]-N-{2-[(E)-2-(1-oxydo-4-pyridinyl)vinyl]phényl}acétamide [French] [ACD/IUPAC Name]
(E)-4-(2-(N-((4-methoxyphenyl)sulfonyl)acetamido)styryl)pyridine 1-oxide
(E)-4-[2-[2-[N-Acetyl-N-[(4-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide
More...

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

94E9UR0RFR [DBID]
UNII:94E9UR0RFR [DBID]
UNII-94E9UR0RFR [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PLK inhibitor TargetMol T2438

    • Bio Activity:

      Cell Cycle/Checkpoint TargetMol T2438
      Cell Cycle/DNA Damage MedChem Express HY-12045
      Cell Cycle/DNA Damage; MedChem Express HY-12045
      HMN-214(IVX214) is a potent PLK1 inhibitor an average IC50 of 0.12 ?M.; IC50 Value: 0.12 ?M; Target: PLK1; in vitro: HMN-214 is an oral prodrug that is rapidly converted to HMN-176. MedChem Express HY-12045
      PLK1 TargetMol T2438
      Polo-like Kinase (PLK) MedChem Express HY-12045

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 663.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.8±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.60
ACD/KOC (pH 5.5): 225.39
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.60
ACD/KOC (pH 7.4): 225.39
Polar Surface Area: 98 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 342.2±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 4.03E-012 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):  7.392
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.801E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.3133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2008  (months      )
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  5.37E-010 Pa (4.03E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0904 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.6904 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.283E+005
      Log Koc:  5.108 

 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 = 1.517 (BCF = 32.87)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.548E+012  hours   (6.451E+010 days)
    Half-Life from Model Lake : 1.689E+013  hours   (7.037E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00154         1.34         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site


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