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CHEBI:61397 - neratinib

ChEBI IDCHEBI:61397
ChEBI Nameneratinib
Stars
DefinitionA quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position.
Last Modified28 November 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC30H29ClN6O3
Net Charge0
Average Mass557.054
Monoisotopic Mass556.19897
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
InChIKeyJWNPDZNEKVCWMY-VQHVLOKHSA-N
Roles Classification
Biological Role:
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
neratinib (CHEBI:61397) has role antineoplastic agent (CHEBI:35610)
neratinib (CHEBI:61397) has role tyrosine kinase inhibitor (CHEBI:38637)
neratinib (CHEBI:61397) is a nitrile (CHEBI:18379)
neratinib (CHEBI:61397) is a quinolines (CHEBI:26513)
IUPAC Name 
(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide
INN  Source
neratinibKEGG DRUG
Synonyms  Source
N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamideChemIDplus
HKI 272ChemIDplus
HKI-272ChemIDplus
Manual XrefsDatabases
D08950KEGG DRUG
Registry NumbersSources
Reaxys:9971763Reaxys
CAS:698387-09-6ChemIDplus
Citations