ChemSpider 2D Image | MFCD22126092 | C21H22Cl2FN5O

MFCD22126092

  • Molecular FormulaC21H22Cl2FN5O
  • Average mass450.337 Da
  • Monoisotopic mass449.118530 Da
  • ChemSpider ID26618871

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
(S)-crizotinib
1374356-45-2 [RN]
2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
3-[(1S)-1-(2,6-Dichlor-3-fluorphenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamin [German] [ACD/IUPAC Name]
3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
3-[(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine [ACD/IUPAC Name]
3-[(1S)-1-(2,6-Dichloro-3-fluorophényl)éthoxy]-5-[1-(4-pipéridinyl)-1H-pyrazol-4-yl]-2-pyridinamine [French] [ACD/IUPAC Name]
MFCD22126092
(S)-crizotinib
More...

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

PF-02341066 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      5 Axon Medchem 2296
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2296
      no pictogram Axon Medchem 2296
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2296
      Sold for research purposes under agreement from Pfizer Inc Tocris Bioscience 6025
      Warning Axon Medchem 2296

    • Chemical Class:

      A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (<stereo>S</stereo>)-enantiomer of crizotinib. ChEBI CHEBI:77555

    • Bio Activity:

      Enzymes Tocris Bioscience 6025
      Hydrolases Tocris Bioscience 6025
      MTH1 inhibitor Tocris Bioscience 6025
      MutT homolog-1 (MTH1) Tocris Bioscience 6025
      Potent MTH1 inhibitor (IC50 = 72 nM). Induces DNA damage and disrupts nucleotide pool homeostasis in cancer cells. Also attenuates colony formation of KRAS-mutated PANC1 cells in vitro. Suppresses tumor growth ~50% in a colon cancer carcinoma xenograft model. Tocris Bioscience 6025

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

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

Click to predict properties on the Chemicalize site


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