Alectinib hydrochlorideProduct ingredient for Alectinib
- Name
- Alectinib hydrochloride
- Drug Entry
- Alectinib
Alectinib is a second generation oral drug that selectively inhibits the activity of anaplastic lymphoma kinase (ALK) tyrosine kinase. It is specifically used in the treatment of non-small cell lung cancer (NSCLC) expressing the ALK-EML4 (echinoderm microtubule-associated protein-like 4) fusion protein that causes proliferation of NSCLC cells. Inhibition of ALK prevents phosphorylation and subsequent downstream activation of STAT3 and AKT resulting in reduced tumour cell viability.
Approved under accelerated approval in 2015, alectinib is indicated for use in patients who have progressed on or were not tolerant of crizotinib, which is associated with the development of resistance.
- Accession Number
- DBSALT001607
- Structure
Structure for Alectinib hydrochloride (DBSALT001607)
- Synonyms
- Alectinib HCl / Alectinib hydrochloride
- UNII
- P9YY73LO6J
- CAS Number
- 1256589-74-8
- Weight
- Average: 519.09
Monoisotopic: 518.2448541 - Chemical Formula
- C30H35ClN4O2
- InChI Key
- GYABBVHSRIHYJR-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
- IUPAC Name
- 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile hydrochloride
- SMILES
- Cl.CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=CC=C(C=C3N1)C#N)C2=O
- External Links
- KEGG Drug
- D10450
- ChemSpider
- 26332606
- ChEBI
- 62268
- ChEMBL
- CHEMBL3707320
- Predicted Properties
Property Value Source Water Solubility 0.0105 mg/mL ALOGPS logP 5.59 ALOGPS logP 4.89 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) 7.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.36 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 155.11 m3·mol-1 Chemaxon Polarizability 56.56 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon