CHEBI:61397 - neratinib

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ChEBI Name neratinib
ChEBI ID CHEBI:61397
Definition A 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-enamido group at the 6-position, and an ethoxy group at the 7-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H31ClN6O2
Net Charge 0
Average Mass 543.05900
Monoisotopic Mass 542.220
InChI InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)/b8-7+
InChIKey ZNHPZUKZSNBOSQ-BQYQJAHWSA-N
SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC\C=C\CN(C)C
Roles Classification
Biological Role(s): tyrosine kinase inhibitor
Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
neratinib KEGG DRUG
Synonyms Sources
HKI 272 ChemIDplus
HKI-272 ChemIDplus
N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide ChemIDplus
Manual Xref Database
D08950 KEGG DRUG
View more database links
Registry Numbers Types Sources
698387-09-6 CAS Registry Number ChemIDplus
9971763 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
15715478 PubMed citation Europe PMC
Last Modified
17 February 2011