ChemSpider 2D Image | triciribine | C13H16N6O4

triciribine

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID58865
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1,4,5,6,8-Pentaazaacenaphthylen-3-amine, 1,5-dihydro-5-methyl-1-β-D-ribofuranosyl- [ACD/Index Name]
1,5-Dihydro-5-methyl-1-b-D-ribofuranosyl-1,4,5,6,8-pentaazaacennaphthylen-3-amine
2421HMY9N6
35943-35-2 [RN]
5115
5-Methyl-1-(β-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amin [German] [ACD/IUPAC Name]
5-Methyl-1-(β-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-aminato [ACD/IUPAC Name]
5-Methyl-1-(β-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine [ACD/IUPAC Name]
5-Méthyl-1-(β-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacénaphtylén-3-amine [French] [ACD/IUPAC Name]
5-Methyl-1-b-D-ribofuranosyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
More...

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

AIDS002725 [DBID]
AIDS-002725 [DBID]
BRN 1171593 [DBID]
NSC 154020 [DBID]
NSC154020 [DBID]
NSC-154020 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the <locant>beta</locant>-D-ribofuranosyl moiety by an <element>N</element><smallsup>1</smallsup>-glycosidic linkage. ChEBI CHEBI:65310
    • Bio Activity:

      Akt (Protein Kinase B) Tocris Bioscience 2151
      Enzymes Tocris Bioscience 2151
      Kinases Tocris Bioscience 2151
      Selective inhibitor of Akt (protein kinase B) signaling; displays minimal inhibition of PKC, PKA, SGK and p38 pathways. Inhibits phosphorylation and activation of downstream targets of Akt including B ad, GSK-3? and AFX. Induces apoptosis and growth arrest in vitro, preferentially in human cancer cells with elevated levels of Akt. Potently and selectively inhibits growth of Akt-overexpressing tumor s in mice. Inhibits DNA synthesis and displays antiviral activity against HIV-1 and -2. Tocris Bioscience 2151
      Selective inhibitor of Akt (protein kinase B) signaling; displays minimal inhibition of PKC, PKA, SGK and p38 pathways. Inhibits phosphorylation and activation of downstream targets of Akt including Bad, GSK-3? and AFX. Induces apoptosis and growth arrest in vitro, preferentially in human cancer cells with elevated levels of Akt. Potently and selectively inhibits growth of Akt-overexpressing tumors in mice. Inhibits DNA synthesis and displays antiviral activity against HIV-1 and -2. Tocris Bioscience 2151
      Selective inhibitor of Akt (protein kinase B) signaling; displays minimal inhibition of PKC, PKA, SGK and p38 pathways. Inhibits phosphorylation and activation of downstream targets of Akt including Bad, GSK-3beta and AFX. Induces apoptosis and growth arrest in vitro, preferentially in human cancer cells with elevated levels of Akt. Potently and selectively inhibits growth of Akt-overexpressing tumors in mice. Inhibits DNA synthesis and displays antiviral activity against HIV-1 and -2. Tocris Bioscience 2151
      Selective inhibitor of Akt/PKB signaling. Antitumor and antiviral Tocris Bioscience 2151

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

Density: 2.0±0.1 g/cm3
Boiling Point: 718.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.3±35.7 °C
Index of Refraction: 1.928
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -2.70
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 101.1±7.0 dyne/cm
Molar Volume: 157.8±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  4.871e+004
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.853E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -23.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1625
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 22.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  8.55E+009 
   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 = 182.2682 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+022  hours   (4.408E+020 days)
    Half-Life from Model Lake : 1.154E+023  hours   (4.809E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.58e-013       1.4          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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