ChemSpider 2D Image | merestinib | C30H22F2N6O3


  • Molecular FormulaC30H22F2N6O3
  • Average mass552.531 Da
  • Monoisotopic mass552.172119 Da
  • ChemSpider ID29361338

More details:

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

1206799-15-6 [RN]
3-Pyridinecarboxamide, N-[3-fluoro-4-[[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]phenyl]-1-(4-fluorophenyl)-1,2-dihydro-6-methyl-2-oxo- [ACD/Index Name]
merestinib [INN] [USAN]
merestinib [Spanish] [INN]
mérestinib [French] [INN]
merestinibum [Latin] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2553
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2553
      no pictogram Axon Medchem 2553
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2553
      Warning Axon Medchem 2553
    • Bio Activity:

      c-Met/HGFR MedChem Express HY-15514
      LY2801653 is a potent, orally bioavailable, small-molecule inhibitor of c-MET kinase(Ki= 2 nM). MedChem Express, HY-15514
      LY2801653 is a potent, orally bioavailable, small-molecule inhibitor of c-MET kinase(Ki= 2 nM). ;IC50 Value: 2 nM (Ki value) [1];Target: c-Met;In vitro: LY2801653 is a type-II ATP competitive, slow-off inhibitor of MET tyrosine kinase with a dissociation constant (K(i)) of 2 nM, a pharmacodynamic residence time (K(off)) of 0.00132 min(-1) and t(1/2) of 525 min [1]. LY2801653 was found to have potent activity against several other receptor tyrosine oncokinases including MST1R, FLT3, AXL, MERTK, TEK, ROS1, DDR1/2 and against the serine/threonine kinases MKNK1/2.;In vivo: LY2801653 demonstrated in vitro effects on MET pathway-dependent cell scattering and cell proliferation; in vivo anti-tumor effects in MET amplified (MKN45), MET autocrine (U-87MG, and KP4) and MET over-expressed (H441) xenograft models; and in vivo vessel normalization effects [1].Clinical trial: LY2801653 is currently in phase 1 clinical testing in patients with advanced cancer (trial I3O-MC-JSBA, NCT01285037). MedChem Express HY-15514
      Protein Tyrosine Kinase/RTK MedChem Express HY-15514
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15514

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

Density: 1.4±0.1 g/cm3
Boiling Point: 795.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 434.8±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 148.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 555.59
ACD/KOC (pH 5.5): 3208.26
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.33
ACD/KOC (pH 7.4): 3206.78
Polar Surface Area: 105 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 389.1±7.0 cm3

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