ChemSpider 2D Image | PI-103 | C19H16N4O3

PI-103

  • Molecular FormulaC19H16N4O3
  • Average mass348.355 Da
  • Monoisotopic mass348.122253 Da
  • ChemSpider ID8060359

More details:

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

3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol [German] [ACD/IUPAC Name]
3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol [ACD/IUPAC Name]
3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phénol [French] [ACD/IUPAC Name]
371935-74-9 [RN]
Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]- [ACD/Index Name]
PI-103
YQX02F616F
,2&prime
[371935-74-9] [RN]
3-(4-(4-Morpholinyl)pyrido[3&prime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Chemical Class:

      An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-<ital>d</ital>]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinas e inhibitor with anti-cancer properties. ChEBI CHEBI:90524
      An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor w ith anti-cancer properties. ChEBI CHEBI:90524

    • Bio Activity:

      PI103 is a potent inhibitor with low IC50 values against recombinant PI3K isoforms p110alpha (IC50= 2 nM), p110beta (IC50= 3 nM), p110delta (IC50= 3 nM), and p110gamma (IC50= 15 nM), less potent to mTOR/DNA-PK with IC50 of 30 nM/23 nM.; IC50 value: 2 nM/3 nM/3 nM/15 nM (p110?/?/?/?) [2]; Target: PI3K isoforms p110?/?/?/?; in vitro: the class I PI3K inhibitor, PI-103, enhances chemotherapy-induced cell death of GBM cells. MedChem Express HY-10115
      PI3K MedChem Express HY-10115
      PI3K/Akt/mTOR MedChem Express HY-10115
      PI3K/Akt/mTOR ; MedChem Express HY-10115

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.10
ACD/KOC (pH 5.5): 329.09
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.00
ACD/KOC (pH 7.4): 313.45
Polar Surface Area: 85 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 247.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 2.66E-010 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):  8.904
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.185E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -17.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1449
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2222  (months      )
   Biowin4 (Primary Survey Model) :   3.0871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2069
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5634
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 20.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  9.98E+007 
   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 = 207.0305 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.868E+004
      Log Koc:  4.948 

 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 = 1.394 (BCF = 24.77)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.458E+016  hours   (1.441E+015 days)
    Half-Life from Model Lake : 3.773E+017  hours   (1.572E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       8.72e-010       1.24         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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