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CHEBI:78432 - ceritinib

ChEBI IDCHEBI:78432
ChEBI Nameceritinib
Stars
DefinitionA 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.
Last Modified22 February 2017
Submittertmorrison
DownloadsMolfile
FormulaC28H36ClN5O3S
Net Charge0
Average Mass558.148
Monoisotopic Mass557.22274
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIInChI=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)
InChIKeyVERWOWGGCGHDQE-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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  Source
ceritinibWHO MedNet
ceritinibWHO MedNet
céritinibWHO MedNet
ceritinibumWHO MedNet
Brand Name  Source
ZYKADIAChEBI
Manual XrefsDatabases
4866DrugCentral
CeritinibWikipedia
LSM-36374LINCS
Registry NumbersSources
Reaxys:18383989Reaxys
CAS:1032900-25-6ChemIDplus
Citations