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CHEBI:192581 - Lapatinib ditosylate monohydrate

ChEBI IDCHEBI:192581
ChEBI NameLapatinib ditosylate monohydrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H26ClFN4O4S.2C7H8O3S.H2O
Net Charge0
Average Mass943.494
Monoisotopic Mass942.18413
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2
InChIKeyXNRVGTHNYCNCFF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Valsa sordida (ncbitaxon:252740) Whole Organism (NCIT:C13413) MetaboLights (MTBLS4463)
ChEBI Ontology
Outgoing Relation(s)
Lapatinib ditosylate monohydrate (CHEBI:192581) is a quinazolines (CHEBI:38530)
IUPAC Name 
N-[3-chloro-4-[(3-luorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulonylethylamino)methyl]uran-2-yl]quinazolin-4-amine;4-methylbenzenesulonic acid;hydrate
Manual XrefsDatabases
D04024KEGG DRUG
9731817ChemSpider
Registry NumbersSources
CAS:388082-78-8ChemIDplus