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ChemSpider 2D Image | 8681 | C21H23N7O2S

8681

  • Molecular FormulaC21H23N7O2S
  • Average mass437.518 Da
  • Monoisotopic mass437.163391 Da
  • ChemSpider ID8289501

More details:



Featured data source



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

444731-52-6 [RN]
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzenesulfonamide [ACD/IUPAC Name]
5-({4-[(2,3-Diméthyl-2H-indazol-6-yl)(méthyl)amino]-2-pyrimidinyl}amino)-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-2-pyrimidinyl}amino)-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
5-({4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide
7RN5DR86CK
8681
Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl- [ACD/Index Name]
MFCD11616589 [MDL number]
Pazopanib
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GW-786034 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 068699
      L01XE11 Wikidata Q7157043
      P261; P262 Biosynth Q-101400
      R62, R63 LKT Labs [P0397]
    • Target Organs:

      VEGFR inhibitor TargetMol T0097L
    • Chemical Class:

      A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of ki dney cancer. ChEBI CHEBI:71219
    • Bio Activity:

      Pazopanib(GW-786034) is a novel multi-target inhibitor of VEGFR1, VEGFR2, VEGFR3, PDGFR, FGFR, c-Kit and c-Fms with IC50 of 10 nM, 30 nM, 47 nM, 84 nM, 74 nM, 140 nM and 146 nM, respectively. MedChem Express
      Pazopanib(GW-786034) is a novel multi-target inhibitor of VEGFR1, VEGFR2, VEGFR3, PDGFR, FGFR, c-Kit and c-Fms with IC50 of 10 nM, 30 nM, 47 nM, 84 nM, 74 nM, 140 nM and 146 nM, respectively.; IC50 value: 10/30/47/84/74/140/146 nM (pan VEGFR1/2/3/PDGFR/FGFR/c-Kit/c-Fms) [1]; Target: VEGFR/PDGFR/VEGFR/CSF1R; in vitro: Pazopanib potently inhibits VEGF-induced phosphorylation of VEGFR2 in HUVEC cells with IC50 of 8 nM [1]. MedChem Express HY-10208
      PDGFR MedChem Express HY-10208
      PDGFR VEGFR MedChem Express HY-10208
      Protein Tyrosine Kinase/RTK MedChem Express HY-10208
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10208
      Tyrosine Kinase/Adaptors TargetMol T0097L
      VEGFR1,2,3 TargetMol T0097L

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

Density: 1.4±0.1 g/cm3
Boiling Point: 728.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.6±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 15.27
ACD/KOC (pH 5.5): 163.19
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.03
ACD/KOC (pH 7.4): 652.52
Polar Surface Area: 127 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 310.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  3.294
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2096
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6929  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6831  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6825
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1827
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  8.65E+003 
   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 = 401.6728 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.173 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.69E+004
      Log Koc:  4.671 

 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 = 1.765 (BCF = 58.23)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+012  hours   (4.639E+010 days)
    Half-Life from Model Lake : 1.215E+013  hours   (5.061E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000215        0.639        1000       
   Water     5.85            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.279           3.89e+004    0          
     Persistence Time: 6.86e+003 hr




                    

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