ChemSpider 2D Image | Alectinib | C30H34N4O2


  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID26326738

More details:

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

1256580-46-7 [RN]
5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo- [ACD/Index Name]
9-Ethyl-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-3-carbonitril [German] [ACD/IUPAC Name]
9-Ethyl-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile [ACD/IUPAC Name]
9-Éthyl-6,6-diméthyl-8-[4-(4-morpholinyl)-1-pipéridinyl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile [French] [ACD/IUPAC Name]
alectinib [Spanish] [INN]
alectinib [French] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1884
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1884
      no pictogram Axon Medchem 1884
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1884
      Warning Axon Medchem 1884
    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T1936
    • Chemical Class:

      An organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11<element>H</element>-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. ChEBI CHEBI:90936
    • Bio Activity:

      ALK MedChem Express HY-13011
      ALK TargetMol T1936
      CH5424802(AF 802; Alectinib) is a potent ALK inhibitor with IC50 of 1.9 nM, sensitive to L1196M mutation. MedChem Express
      CH5424802(AF 802; Alectinib) is a potent ALK inhibitor with IC50 of 1.9 nM, sensitive to L1196M mutation. ;IC50 value: 1.9 nM [1] ;Target: ALK;In vitro: The dissociation constant (KD) value of CH5424802 for ALK in an ATP-competitive manner is 2.4 nM. CH5424802 has substantial inhibitory potency against both native ALK and L1196M with Ki of 0.83 nM and 1.56 nM, respectively. CH5424802 prevents autophosphorylation of ALK in NCI-H2228 NSCLC cells expressing EML4-ALK. CH5424802 also suppresses the phosphorylation of STAT3 and AKT, but not of ERK1/2. CH5424802 completely inhibits the phosphorylation of STAT3 at Tyr705. CH5424802 is preferentially efficacious against NCI-H2228 cells expressing EML4-ALK, but not ALK fusion-negative NSCLC cell lines, including HCC827 cells (EGFR exon 19 deletion), A549 cells (KRAS mutant), or NCI-H522 cells (EGFR wild-type, KRAS wild-type, and ALK wild-type) in monolayer culture. CH5424802 elicits an apoptotic marker?caspase-3/7-like activation?in NCI-H222 MedChem Express HY-13011
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13011
      Tyrosine Kinase/Adaptors TargetMol T1936

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 57.72
ACD/KOC (pH 5.5): 179.26
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2305.16
ACD/KOC (pH 7.4): 7159.76
Polar Surface Area: 72 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 374.7±5.0 cm3

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