ChemSpider 2D Image | DEL-22379 | C26H28N4O3

DEL-22379

  • Molecular FormulaC26H28N4O3
  • Average mass444.526 Da
  • Monoisotopic mass444.216156 Da
  • ChemSpider ID9399627

  • Double-bond stereo - Double-bond stereo

More details:

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

181223-80-3 [RN]
1-Piperidinepropanamide, N-[(3Z)-2,3-dihydro-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-1H-indol-5-yl]- [ACD/Index Name]
DEL-22379
N-{(3Z)-3-[(5-Methoxy-1H-indol-3-yl)methylen]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(1-piperidinyl)propanamid [German] [ACD/IUPAC Name]
N-{(3Z)-3-[(5-Methoxy-1H-indol-3-yl)methylene]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(1-piperidinyl)propanamide [ACD/IUPAC Name]
N-{(3Z)-3-[(5-Méthoxy-1H-indol-3-yl)méthylène]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(1-pipéridinyl)propanamide [French] [ACD/IUPAC Name]
(Z)-N-(3-((5-methoxy-1H-indol-3-yl)methylene)-2-oxoindolin-5-yl)-3-(piperidin-1-yl)propanamide
[181223-80-3] [RN]
CID 11224574
DEL 22379
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and i n which the hydrogens at position 3 have been replaced by a (5-methoxy-1<element>H</element>-indol-3-yl)methylene group (<stereo>Z</stereo> configuration). It is an inhibitor of extracellular signal-r egulated kinase (ERK) dimerisation. ChEBI CHEBI:90905
      An oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and i n which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-r; egulated kinase (ERK) dimerisation . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90905
      An oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and i n which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. ChEBI CHEBI:90905

    • Bio Activity:

      Enzymes Tocris Bioscience 5774
      ERK dimerization inhibitor Tocris Bioscience 5774
      ERK dimerization inhibitor (IC50 ~ 0.5 ?M); inhibits ERK dimerization without affecting phosphorylation or kinase activity. Suppresses growth of tumor cells expressing RAS-ERK oncogenes in vitro. Induces apoptosis and prevents tumor progression in vivo. Tocris Bioscience 5774
      ERK dimerization inhibitor (IC50 ~ 0.5 ?M); inhibits ERK dimerization without effecting phosphorylation or kinase activity. Suppresses growth of tumor cells expressing RAS-ERK oncogenes in vitro. Induces apoptosis and prevents tumor progression in vivo. Tocris Bioscience 5774
      ERK dimerization inhibitor (IC50 ~ 0.5 muM); inhibits ERK dimerization without affecting phosphorylation or kinase activity. Suppresses growth of tumor cells expressing RAS-ERK oncogenes in vitro. Induces apoptosis and prevents tumor progression in vivo. Tocris Bioscience 5774
      Kinases Tocris Bioscience 5774
      MAPK Family Tocris Bioscience 5774

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 415.8±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 69.48
Polar Surface Area: 86 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 338.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  13.61
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.415E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -18.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.8913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7955  (months      )
   Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0088
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5000
 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):  3.53E-012 Pa (2.65E-014 mm Hg)
  Log Koa (Koawin est  ): 21.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+005 
       Octanol/air (Koa) model:  5.46E+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 = 457.2950 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.841 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   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    :  1.206E+006
      Log Koc:  6.081 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.17E+017  hours   (1.738E+016 days)
    Half-Life from Model Lake :  4.55E+018  hours   (1.896E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.51e-006       0.462        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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