ChemSpider 2D Image | TIC10 - Isomer | C24H26N4O

TIC10 - Isomer

  • Molecular FormulaC24H26N4O
  • Average mass386.489 Da
  • Monoisotopic mass386.210663 Da
  • ChemSpider ID298167

More details:

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

41276-02-2 [RN]
7-Benzyl-10-(2-methylbenzyl)-2,6,7,8,9,10-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-on [German] [ACD/IUPAC Name]
7-Benzyl-10-(2-methylbenzyl)-2,6,7,8,9,10-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one [ACD/IUPAC Name]
7-Benzyl-10-(2-méthylbenzyl)-2,6,7,8,9,10-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one, 2,6,7,8,9,10-hexahydro-10-[(2-methylphenyl)methyl]-7-(phenylmethyl)- [ACD/Index Name]
TIC10 - Isomer
[41276-02-2] [RN]
11-benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetraazatricyclo[7.4.0.0³,?]trideca-1(9),3-dien-8-one
11-Benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-8-one
2,6,7,8,9,10-Hexahydro-10-[(2-methylphenyl)methyl]-7-(phenylmethyl)-imidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014802 [DBID]
NCI60_003126 [DBID]
NCIStruc1_001799 [DBID]
NCIStruc2_001940 [DBID]
NSC350625 [DBID]
NSC-350625 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Akt ERK MedChem Express HY-15615
      ERK MedChem Express HY-15615
      MAPK/ERK Pathway MedChem Express HY-15615
      MAPK/ERK Pathway; PI3K/Akt/mTOR; MedChem Express HY-15615
      TIC10 isomer(ONC201 isomer) is an isomer of TIC10; TIC10 is a potent, orally active, and stable small molecule that transcriptionally induces TRAIL in a p53-independent manner and crosses the blood-br ain barrier. MedChem Express
      TIC10 isomer(ONC201 isomer) is an isomer of TIC10; TIC10 is a potent, orally active, and stable small molecule that transcriptionally induces TRAIL in a p53-independent manner and crosses the blood-brain barrier.; IC50 Value: ; Target: Akt; ERK; TIC10 induces a sustained up-regulation of TRAIL in tumors and normal cells that may contribute to the demonstrable antitumor activity of TIC10. MedChem Express HY-15615
      TIC10 isomer(ONC201 isomer) is an isomer of TIC10; TIC10 is a potent, orally active, and stable small molecule that transcriptionally induces TRAIL in a p53-independent manner and crosses the blood-brain barrier.;IC50 Value: ;Target: Akt; ERK;TIC10 induces a sustained up-regulation of TRAIL in tumors and normal cells that may contribute to the demonstrable antitumor activity of TIC10. TIC10 inactivates kinases Akt and extracellular signal-regulated kinase (ERK), leading to the translocation of Foxo3a into the nucleus, where it binds to the TRAIL promoter to up-regulate gene transcription. TIC10 is an efficacious antitumor therapeutic agent that acts on tumor cells and their microenvironment to enhance the concentrations of the endogenous tumor suppressor TRAIL [1]. MedChem Express HY-15615

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.3±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 14.12
ACD/KOC (pH 5.5): 119.34
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 130.26
ACD/KOC (pH 7.4): 1101.06
Polar Surface Area: 39 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 309.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  54.32
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -16.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.5902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9832  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2932
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4338
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 18.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  7.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9238 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.349E+006
      Log Koc:  6.371 

 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 = 0.954 (BCF = 8.996)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+015  hours   (4.36E+013 days)
    Half-Life from Model Lake : 1.142E+016  hours   (4.756E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       6.18e-009       0.907        1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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