ChemSpider 2D Image | Ceritinib | C28H36ClN5O3S

Ceritinib

  • Molecular FormulaC28H36ClN5O3S
  • Average mass558.135 Da
  • Monoisotopic mass557.222717 Da
  • ChemSpider ID29315053

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1032900-25-6 [RN]
2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]- [ACD/Index Name]
5-Chlor-N2-[2-isopropoxy-5-methyl-4-(4-piperidinyl)phenyl]-N4-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N2-[2-isopropoxy-5-methyl-4-(4-piperidinyl)phenyl]-N4-[2-(isopropylsulfonyl)phenyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Chloro-N2-[2-isopropoxy-5-méthyl-4-(4-pipéridinyl)phényl]-N4-[2-(isopropylsulfonyl)phényl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
9817
Ceritinib [Spanish] [INN]
Céritinib [French] [INN]
Ceritinibum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2224
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2224
      L01XE28 Wikidata Q21011233
      no pictogram Axon Medchem 2224
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2224
      Warning Axon Medchem 2224
    • Target Organs:

      TGF-beta/Smad inhibitor; IGF-1R inhibitor TargetMol T1791
    • Chemical Class:

      A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl an d 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. ChEBI CHEBI:78432
    • Bio Activity:

      ALK MedChem Express HY-15656
      ALK,IR, IGF-1R TargetMol T1791
      LDK378(Ceritinib) is potent inhibitor against ALK with IC50 of 0.2 nM, shows 40- and 35-fold selectivity against IGF-1R and InsR, respectively. MedChem Express http://www.medchemexpress.com/GSK-J1.html, HY-15656
      LDK378(Ceritinib) is potent inhibitor against ALK with IC50 of 0.2 nM, shows 40- and 35-fold selectivity against IGF-1R and InsR, respectively. ;IC50 Value: 0.2 nM [1];Target: ALK;In vitro: LDK378 shows great anti-proliferative activity in Ba/F3-NPM-ALK and Karpas290 cells with IC50 of 26.0 nM and 22.8 nM, compared with IC50 of 319.5 nM and 2477 nM in Ba/F3-Tel-InsR and Ba/F3-WT cells [1].;In vivo: LDK378 is designed to reduce the possibility of forming reactive metabolites and shows undetectable levels of glutathione (GSH) adducts (<1%) in liver microsomes. LDK378 has relatively good metabolic stability, with moderate CYP3A4 (Midazolam substrate) inhibition and hERG inhibition. LDK378 exhibits low plasma clearance in animals (mouse, rat, dog and monkey) compared to liver blood flow, with the oral bioavailability of above 55% in mouse, rat, dog and monkey. LDK378 induces a dose-dependent growth inhibition and tumor regression in the Karpas299 and H2228 rat xenograft models, with n MedChem Express HY-15656
      Protein Tyrosine Kinase/RTK MedChem Express HY-15656
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15656
      Tyrosine Kinase/Adaptors TargetMol T1791

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.6±35.7 °C
Index of Refraction: 1.595
Molar Refractivity: 151.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 7.72
ACD/KOC (pH 5.5): 19.83
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 23.08
ACD/KOC (pH 7.4): 59.31
Polar Surface Area: 114 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 446.0±3.0 cm3

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