alectinib

Ligand id: 7739

Name: alectinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.36
Molecular weight 482.27
XLogP 4.08
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (Japan, FDA (2015))
IUPAC Name
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
International Nonproprietary Names
INN number INN
9699 alectinib
Synonyms
AF802 | Alecensa® | CH5424802
Database Links
CAS Registry No. 1256580-46-7
ChEMBL Ligand CHEMBL1738797
PubChem CID 49806720
RCSB PDB Ligand EMH
Search Google for chemical match using the InChIKey KDGFLJKFZUIJMX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KDGFLJKFZUIJMX
Search PubMed clinical trials alectinib
Search PubMed titles alectinib
Search PubMed titles/abstracts alectinib
Search UniChem for chemical match using the InChIKey KDGFLJKFZUIJMX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KDGFLJKFZUIJMX
Comments
Alectinib is a second generation ALK inhibitor. It was developed to inhibit the expression of the mutated ALK gene that causes growth of some non-small cell lung cancers, in patients whose cancer has become resistant to the older ALK inhibitor, crizotinib [2,5]. However, additional mutations may develop which confer alecitinib resistance [1]. Cells harbouring these novel mutations are reported to be sensitive to ceritinib and other next-generation ALK tyrosine kinase inhibitors [1]. The identification of the mechanisms by which acquired tumour resistance occurs highlights the importance of being able to use the correct drug for the correct patient to maximise the clinical benefit [4]
The design and synthesis of alectinib (CH5424802) is described in [2].