CHEBI:90936 - alectinib

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ChEBI Name alectinib
ChEBI ID CHEBI:90936
Definition An organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C30H34N4O2
Net Charge 0
Average Mass 482.618
Monoisotopic Mass 482.268
InChI InChI=1S/C30H34N4O2/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
InChIKey KDGFLJKFZUIJMX-UHFFFAOYSA-N
SMILES C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O
Roles Classification
Biological Role(s): EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing alectinib (CHEBI:90936) has role antineoplastic agent (CHEBI:35610)
alectinib (CHEBI:90936) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
alectinib (CHEBI:90936) is a aromatic ketone (CHEBI:76224)
alectinib (CHEBI:90936) is a morpholines (CHEBI:38785)
alectinib (CHEBI:90936) is a nitrile (CHEBI:18379)
alectinib (CHEBI:90936) is a organic heterotetracyclic compound (CHEBI:38163)
alectinib (CHEBI:90936) is a piperidines (CHEBI:26151)
alectinib (CHEBI:90936) is conjugate base of alectinib(1+) (CHEBI:90937)
Incoming alectinib(1+) (CHEBI:90937) is conjugate acid of alectinib (CHEBI:90936)
IUPAC Name
9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
INN Source
alectinib KEGG DRUG
Synonyms Sources
AF 802 ChemIDplus
AF-802 ChemIDplus
CH 5424802 ChemIDplus
CH5424802 ChemIDplus
Manual Xrefs Databases
4937 DrugCentral
Alectinib Wikipedia
D10542 KEGG DRUG
EMH PDBeChem
LSM-1202 LINCS
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Registry Numbers Types Sources
1256580-46-7 CAS Registry Number ChemIDplus
1256580-46-7 CAS Registry Number KEGG DRUG
22302431 Reaxys Registry Number Reaxys
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Last Modified
22 February 2017