ChemSpider 2D Image | KT-5823 | C29H25N3O5

KT-5823

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID97238
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(15S,16R,18R)-16-Méthoxy-4,15-diméthyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaène-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
126643-37-6 [RN]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 6,7,8,9,16,17-hexahydro-7-methoxy-6,16-dimethyl-15-oxo-, methyl ester, (6S,7R,9R)- [ACD/Index Name]
KT-5823
Methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate [ACD/IUPAC Name]
Methyl (9S,10R,12R)-2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylate
Methyl-(15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-carboxylat [German] [ACD/IUPAC Name]
MFCD09878278
WY40BAB02W
9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9R-(9α,10β,12α))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KT 5823 [DBID]
KT5823 [DBID]
K1388_SIGMA [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organic heterooctacyclic compound that is 1<element>H</element>,1'<element>H</element>-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl ( 3<stereo>R</stereo>)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2<stereo>S</stereo>,3<stereo>R</stereo>,5<stereo>R</stereo> product), and in which the 3 and 3' positions of the biindole moie ty have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2<element>H</element>-pyrrol-2-one. ChEBI CHEBI:85102
      An organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (; 3R)-3-methoxy-2-methyltetrahydrofura n-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moie; ty have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrro l-2-one. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85102
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1316]
      Enzymes/Kinase/PKG Hello Bio [HB1316]
      Potent and selective protein kinase G (PKG) inhibitor (K<sub>i</sub> = 0.234 &micro;M). Exhibits selectivity for PKG over PKA and PKC (K<sub>i</sub> values are >10.0 and 4.0 &micro;M for PKA and PKC respectively). Arrests cell cycle at G<sub>O</sub>/G<sub>1</sub> boundary and also modulates Na<sup>+</sup>/I<sup>-</sup> symporter (NIS). Displays pro-apoptotic properties. Hello Bio [HB1316]
      Potent, selective PKG inhibitor Hello Bio [HB1316]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 629.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.3±31.5 °C
Index of Refraction: 1.763
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1500.12
ACD/KOC (pH 5.5): 6532.33
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1500.12
ACD/KOC (pH 7.4): 6532.33
Polar Surface Area: 75 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 324.3±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.0005946
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -16.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6648  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2794
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0622
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 22.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  1.41E+010 
   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 = 308.7412 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.944 Min
   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    :  6554
      Log Koc:  3.817 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.808 (BCF = 6421)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.33E+015  hours   (1.804E+014 days)
    Half-Life from Model Lake : 4.724E+016  hours   (1.968E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       3.41e-007       0.831        1000       
   Water     1.39            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  35.4            3.89e+004    0          
     Persistence Time: 1.25e+004 hr




                    

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