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-enoylamido 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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C30H29ClN6O3 Net Charge 0 Average Mass 557.050 Monoisotopic Mass 556.19897 InChI InChI=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+ InChIKey JWNPDZNEKVCWMY-VQHVLOKHSA-N SMILES C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O 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 Type Source 15715478 PubMed citation Europe PMC Last Modified 28 November 2019