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CHEBI:132268 - dacomitinib

ChEBI IDCHEBI:132268
ChEBI Namedacomitinib
Stars
DefinitionA member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group.
Last Modified7 March 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC24H25ClFN5O2
Net Charge0
Average Mass469.948
Monoisotopic Mass469.16808
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKeyLVXJQMNHJWSHET-AATRIKPKSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
epidermal growth factor receptor antagonist  An antagonist at the epidermal growth factor receptor.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
dacomitinib (CHEBI:132268) has role antineoplastic agent (CHEBI:35610)
dacomitinib (CHEBI:132268) has role epidermal growth factor receptor antagonist (CHEBI:74440)
dacomitinib (CHEBI:132268) is a enamide (CHEBI:51751)
dacomitinib (CHEBI:132268) is a monochlorobenzenes (CHEBI:83403)
dacomitinib (CHEBI:132268) is a monofluorobenzenes (CHEBI:83575)
dacomitinib (CHEBI:132268) is a piperidines (CHEBI:26151)
dacomitinib (CHEBI:132268) is a quinazolines (CHEBI:38530)
dacomitinib (CHEBI:132268) is a secondary amino compound (CHEBI:50995)
dacomitinib (CHEBI:132268) is a secondary carboxamide (CHEBI:140325)
dacomitinib (CHEBI:132268) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide
INNs  Source
dacomitinibWHO MedNet
dacomitinibumWHO MedNet
dacomitinibWHO MedNet
dacomitinibWHO MedNet
Synonyms  Source
PF-00299804ChEBI
PF 00299804-03ChemIDplus
PF-00299804-03ChemIDplus
Manual XrefsDatabases
DacomitinibWikipedia
D09883KEGG DRUG
1C9PDBeChem
Registry NumbersSources
Reaxys:12400147Reaxys
CAS:1110813-31-4ChemIDplus
Citations