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CHEBI:132986 - sapitinib

ChEBI IDCHEBI:132986
ChEBI Namesapitinib
Stars
DefinitionA member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3.
Last Modified11 August 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC23H25ClFN5O3
Net Charge0
Average Mass473.936
Monoisotopic Mass473.16300
SMILESCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyDFJSJLGUIXFDJP-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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).
epidermal growth factor receptor antagonist  An antagonist at the epidermal growth factor receptor.
ChEBI Ontology
Outgoing Relation(s)
sapitinib (CHEBI:132986) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
sapitinib (CHEBI:132986) has role epidermal growth factor receptor antagonist (CHEBI:74440)
sapitinib (CHEBI:132986) is a aromatic ether (CHEBI:35618)
sapitinib (CHEBI:132986) is a monochlorobenzenes (CHEBI:83403)
sapitinib (CHEBI:132986) is a monofluorobenzenes (CHEBI:83575)
sapitinib (CHEBI:132986) is a piperidines (CHEBI:26151)
sapitinib (CHEBI:132986) is a quinazolines (CHEBI:38530)
sapitinib (CHEBI:132986) is a secondary amino compound (CHEBI:50995)
sapitinib (CHEBI:132986) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
2-(4-{[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy}piperidin-1-yl)-N-methylacetamide
INNs  Source
sapitinibChemIDplus
sapitinibumWHO MedNet
sapitinibWHO MedNet
sapitinibWHO MedNet
Synonyms  Source
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamideChemIDplus
AZD-8931ChemIDplus
AZD8931ChemIDplus
Registry NumbersSources
Reaxys:12223131Reaxys
CAS:848942-61-0ChemIDplus
Citations