CHEBI:78432 - ceritinib

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ChEBI Name ceritinib
ChEBI ID CHEBI:78432
Definition 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 and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Toni Morrison
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Formula C28H36ClN5O3S
Net Charge 0
Average Mass 558.137
Monoisotopic Mass 557.223
InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
InChIKey VERWOWGGCGHDQE-UHFFFAOYSA-N
SMILES N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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 ceritinib (CHEBI:78432) has role antineoplastic agent (CHEBI:35610)
ceritinib (CHEBI:78432) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
ceritinib (CHEBI:78432) is a aminopyrimidine (CHEBI:38338)
ceritinib (CHEBI:78432) is a aromatic ether (CHEBI:35618)
ceritinib (CHEBI:78432) is a organochlorine compound (CHEBI:36683)
ceritinib (CHEBI:78432) is a piperidines (CHEBI:26151)
ceritinib (CHEBI:78432) is a secondary amino compound (CHEBI:50995)
ceritinib (CHEBI:78432) is a sulfone (CHEBI:35850)
IUPAC Name
5-chloro-N2-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
INNs Sources
ceritinib WHO MedNet
ceritinib WHO MedNet
céritinib WHO MedNet
ceritinibum WHO MedNet
Brand Name Source
ZYKADIA ChEBI
Manual Xrefs Databases
4866 DrugCentral
Ceritinib Wikipedia
LSM-36374 LINCS
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Registry Numbers Types Sources
1032900-25-6 CAS Registry Number ChemIDplus
18383989 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
24670165 PubMed citation Europe PMC
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Last Modified
22 February 2017