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Search term: NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | Pevonedistat | C21H25N5O4S

Pevonedistat

  • Molecular FormulaC21H25N5O4S
  • Average mass443.519 Da
  • Monoisotopic mass443.162720 Da
  • ChemSpider ID17625129

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1S,2S,4R)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate
[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate [ACD/IUPAC Name]
[(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methylsulfamat [German] [ACD/IUPAC Name]
905579-51-3 [RN]
MLN 4924
MLN4924
Pevonedistat [INN] [USAN]
Pevonedistat [Spanish] [INN]
Pévonédistat [French] [INN]
Pevonedistatum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9605 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclop entyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. ChEBI CHEBI:145535

    • Bio Activity:

      MLN4924 is a potent and selective small molecule NEDD8-activating enzyme (NAE) inhibitor (IC50 = 4.7 nM).; IC50 value: 4.7 nM; Target: NAE; At much higher concentrations, MLN 4924 inhibits the related enzymes ubiquitin-activating enzyme (UAE) and SUMO-activating enzyme (SAE) with IC50 values of 1.5 and 8.2 ?M, respectively. MedChem Express HY-70062
      NAE MedChem Express HY-70062
      Others MedChem Express HY-70062

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

Density: 1.6±0.1 g/cm3
Boiling Point: 721.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±35.7 °C
Index of Refraction: 1.769
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 6.28
ACD/KOC (pH 5.5): 88.70
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 22.85
ACD/KOC (pH 7.4): 322.55
Polar Surface Area: 141 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 72.3±7.0 dyne/cm
Molar Volume: 273.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-014 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):  49.48
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6158e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -19.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4659
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  1.72E-012 Pa (1.29E-014 mm Hg)
  Log Koa (Koawin est  ): 21.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+006 
       Octanol/air (Koa) model:  7.1E+008 
   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 = 235.1889 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  1.074E+005
      Log Koc:  5.031 

 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 = 0.670 (BCF = 4.679)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+018  hours   (1.007E+017 days)
    Half-Life from Model Lake : 2.637E+019  hours   (1.099E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.47e-007       1.09         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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