ChemSpider 2D Image | TGX-221 | C21H24N4O2

TGX-221

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID8082745

More details:






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

4H-Pyrido[1,2-a]pyrimidin-4-one, 7-methyl-2-(4-morpholinyl)-9-[1-(phenylamino)ethyl]- [ACD/Index Name]
663619-89-4 [RN]
6L28AW98TH
9-(1-Anilinoethyl)-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
9-(1-Anilinoethyl)-7-methyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
9-(1-Anilinoéthyl)-7-méthyl-2-(4-morpholinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
9-(1-Anilinoethyl)-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
TGX-221
UNII:6L28AW98TH
(±)-7-Methyl-2-(morpholin-4-yl)-9-(1-phenylaminoethyl)pyrido[1,2-a]pyrimidin-4-one
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1417
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1417
      no pictogram Axon Medchem 1417
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1417
      Warning Axon Medchem 1417
    • Target Organs:

      PI3K inhibitor TargetMol T2661
    • Bio Activity:

      Enzymes Tocris Bioscience 5832
      Kinases Tocris Bioscience 5832
      PI 3-Kinase Tocris Bioscience 5832
      PI3K MedChem Express HY-10114
      PI3K/Akt/mTOR MedChem Express HY-10114
      PI3K/Akt/mTOR ; MedChem Express HY-10114
      PI3K/Akt/mTOR Signaling TargetMol T2661
      PI3K??;PI3K??;PI3K??;PI3K?? TargetMol T2661
      Potent and selective PI 3-kinase ? inhibitor Tocris Bioscience 5832
      Potent and selective PI 3-kinase ? inhibitor (IC50 values are 0.007, 0.1, 3.5 and 5 ?M for the ?, ?, ? and ? isoforms, respectively). Shows >1,000-fold selectively for PI 3-kinase ? over a range of other kinases. Inhibits thrombus formation in animal models. Tocris Bioscience 5832
      Potent and selective PI 3-kinase beta inhibitor Tocris Bioscience 5832
      Potent and selective PI 3-kinase beta inhibitor (IC50 values are 0.007, 0.1, 3.5 and 5 muM for the beta, delta, gamma and alpha isoforms, respectively). Shows >1,000-fold selectively for PI 3-kinase beta over a range of other kinases. Inhibits thrombus formation in animal models. Tocris Bioscience 5832
      TGX-221 is a potent, selective, and cell permeable inhibitor of PI3K p110? . MedChem Express HY-10114

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.8±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.95
ACD/KOC (pH 5.5): 374.42
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.76
ACD/KOC (pH 7.4): 385.31
Polar Surface Area: 57 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 289.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-011  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  374.4
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.735E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1259
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3978
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6263
 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):  1.16E-006 Pa (8.69E-009 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 374.7716 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.549 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9970
      Log Koc:  3.999 

 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 = 0.320 (BCF = 2.089)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+012  hours   (7.487E+010 days)
    Half-Life from Model Lake :  1.96E+013  hours   (8.168E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.12e-007       0.369        1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr




                    

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