ChemSpider 2D Image | WHI-P180 | C16H15N3O3

WHI-P180

  • Molecular FormulaC16H15N3O3
  • Average mass297.309 Da
  • Monoisotopic mass297.111328 Da
  • ChemSpider ID5485

More details:

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

211555-08-7 [RN]
3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol
3-[(6,7-Dimethoxy-4-chinazolinyl)amino]phenol [German] [ACD/IUPAC Name]
3-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol [ACD/IUPAC Name]
3-[(6,7-Diméthoxy-4-quinazolinyl)amino]phénol [French] [ACD/IUPAC Name]
3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
Phenol, 3-[(6,7-dimethoxy-4-quinazolinyl)amino]- [ACD/Index Name]
WHI-P180
21679-21-0 [RN]
More...

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

ZINC03828650 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      EGFR inhibitor; CDK inhibitor TargetMol T2032

    • Bio Activity:

      CDK MedChem Express HY-15769
      CDK EGFR MedChem Express HY-15769
      Cell Cycle/DNA Damage MedChem Express HY-15769
      Cell Cycle/DNA Damage; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-15769
      EGFR; CDK2 TargetMol T2032
      Tyrosine Kinase/Adaptors; Cell Cycle/Checkpoint TargetMol T2032
      WHI-P180 is a potent EGFR and Cdk2 inhibitors with IC50 of 4.0 and 1.0 uM, respectively. MedChem Express http://www.medchemexpress.com/necrostatin-1.html, HY-15769
      WHI-P180 is a potent EGFR and Cdk2 inhibitors with IC50 of 4.0 and 1.0 uM, respectively. ;IC50 Value: 1 uM (Cdk2); 4 uM (EGFR);Target: EGFR; CDK2;In vitro: WHI-P180 moderately inhibited ABCG2 function, exhibiting weak phototoxicity [1].;In vivo: The elimination half-life of WHI-P180 in CD-1 mice (BALB/ c mice) following i.v., i.p., or p.o. administration was less than 10 min. Systemic clearance of WHI-P180 was 6742 mL/h/kg in CD-I mice and 8188 mL/h/kg in BALB/c mice. Notably, WHI-P180, when administered in two consecutive nontoxic i.p. bolus doses of 25 mg/kg, inhibited IgE/antigen-induced vascular hyperpermeability in a well-characterized murine model of passive cutaneous anaphylaxis [2]. MedChem Express HY-15769

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.0±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 27.32
ACD/KOC (pH 5.5): 279.65
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.98
ACD/KOC (pH 7.4): 736.77
Polar Surface Area: 77 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 222.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-010  (Modified Grain method)
    Subcooled liquid VP: 5.53E-008 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):  156.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7519
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1679
 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):  7.37E-006 Pa (5.53E-008 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  5.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.7992 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.167 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1942
      Log Koc:  3.288 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+013  hours   (2.082E+012 days)
    Half-Life from Model Lake : 5.452E+014  hours   (2.272E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       3.85e-009       0.639        1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


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