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ChemSpider 2D Image | Crizotinib | C21H22Cl2FN5O

Crizotinib

  • Molecular FormulaC21H22Cl2FN5O
  • Average mass450.337 Da
  • Monoisotopic mass449.118530 Da
  • ChemSpider ID9801307

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
(R)-3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine
(R)-crizotinib
2-Pyridinamine, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
3-[(1R)-1-(2,6-Dichlor-3-fluorphenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamin [German] [ACD/IUPAC Name]
3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine [ACD/IUPAC Name]
3-[(1R)-1-(2,6-Dichloro-3-fluorophényl)éthoxy]-5-[1-(4-pipéridinyl)-1H-pyrazol-4-yl]-2-pyridinamine [French] [ACD/IUPAC Name]
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
53AH36668S
877399-52-5 [RN]
More...

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

9301 [DBID]
PF 2341066 [DBID]
PF-02341066 [DBID]
PF 02341066 [DBID]
PF-2341066 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 76 mg/mL; Water <1 mg/mL MedChem Express HY-50878
      Soluble to 10 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 4368
      Soluble to 10 mM in DMSO and to 100 mM in 2eq.HCl Tocris Bioscience 4368
      Soluble to 20 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 4368
  • Miscellaneous

    • Safety:

      L01XE16 Wikidata Q5186964
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4368

    • Chemical Class:

      A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has <stereo>R</stereo> configuration at the chiral centre. The active enantiomer, it acts as a kinas e inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) ChEBI CHEBI:64310
      A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and i s used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) ChEBI CHEBI:64310

    • Bio Activity:

      ALK Tocris Bioscience 4368
      ALK MedChem Express HY-50878
      ALK c-Met/HGFR MedChem Express HY-50878
      Crizotinib (PF-2341066) is a potent inhibitor of c-Met and ALK with IC50 of 11 nM and 24 nM, respectivley.; IC50 value: 11 nM/24 nM (c-Met/ALK) [1]; Target: c-Met/ALK; in vitro: PF-2341066 displays similar potency against c-Met phosphorylation in mIMCD3 mouse or MDCK canine epithelial cells with IC50 of 5 nM and 20 nM, respectivly. MedChem Express HY-50878
      Crizotinib (PF-2341066) is a potent inhibitor of c-Met and ALK with IC50 of 11 nM and 24 nM, respectivley.;IC50 value: 11 nM/24 nM (c-Met/ALK) [1];Target: c-Met/ALK;In vitro: PF-2341066 displays similar potency against c-Met phosphorylation in mIMCD3 mouse or MDCK canine epithelial cells with IC50 of 5 nM and 20 nM, respectivly. PF-2341066 shows improved or similar activity against NIH3T3 cells engineered to express c-Met ATP-binding site mutants V1092I or H1094R or the P-loop mutant M1250T with IC50 of 19 nM, 2 nM and 15 nM, respectively, compared with NIH3T3 cells expressing wild-type receptor with IC50 of 13 nM. In contrast, a marked shift in potency of PF-2341066 is observed against cells engineered to express c-Met activation loop mutants Y1230C and Y1235D with IC50 of 127 nM and 92 nM, respectively, compared with wild-type receptor. PF-2341066 also potently prevents the phosphorylation of c-Met in NCI-H69 and HOP92 cells, with IC50 of 13 nM and 16 nM, respectively, which expr MedChem Express HY-50878
      Enzyme-Linked Receptors Tocris Bioscience 4368
      Potent c-MET/ALK inhibitor Tocris Bioscience 4368
      Potent inhibitor of c-MET and anaplastic lymphoma kinase (ALK) (cell IC50 values are 8.0 and 20 nM respectively). Selective for c-MET and ALK against >120 different kinases. Displays antitumor efficac y in multiple tumor models; inhibits c-MET-dependent proliferation, migration and invasion of human tumor cells in vitro. Orally bioavailable. Tocris Bioscience 4368
      Potent inhibitor of c-MET and anaplastic lymphoma kinase (ALK) (cell IC50 values are 8.0 and 20 nM respectively). Selective for c-MET and ALK against >120 different kinases. Displays antitumor efficacy in multiple tumor models; inhibits c-MET-dependent proliferation, migration and invasion of human tumor cells in vitro. Orally bioavailable. Tocris Bioscience 4368
      Protein Tyrosine Kinase/RTK MedChem Express HY-50878
      Protein Tyrosine Kinase/RTK; MedChem Express HY-50878
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 4368

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

Density: 1.5±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 16.73
Polar Surface Area: 78 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 305.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  1.018
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -15.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7443
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3096
 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):  6.09E-008 Pa (4.57E-010 mm Hg)
  Log Koa (Koawin est  ): 20.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.2 
       Octanol/air (Koa) model:  1.72E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.7791 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   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    :  4.629E+005
      Log Koc:  5.665 

 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 = 3.061 (BCF = 1151)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.689E+014  hours   (1.954E+013 days)
    Half-Life from Model Lake : 5.115E+015  hours   (2.131E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.25e-008       1.45         1000       
   Water     3.09            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 9.19e+003 hr

Click to predict properties on the Chemicalize site


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