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CHEBI:759803 - duvelisib monohydrate

Default Structure
ChEBI IDCHEBI:759803
ChEBI Nameduvelisib monohydrate
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaH2O.C22H17ClN6O
Net Charge0
Average Mass434.887
Monoisotopic Mass434.12580
SMILESC[C@H](Nc1ncnc2ncnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O
InChIInChI=1S/C22H17ClN6O.H2O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h2-13H,1H3,(H2,24,25,26,27,28);1H2/t13-;/m0./s1
InChIKeyFQLHRUBTGKTKPZ-ZOWNYOTGSA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
duvelisib monohydrate (CHEBI:759803) has role antineoplastic agent (CHEBI:35610)
duvelisib monohydrate (CHEBI:759803) is a isoquinolines (CHEBI:24922)
Synonyms  Source
Duvelisib (as hydrate)ChEMBL
Duvelisib hydrateChEMBL
Duvelisib monohydrateChEMBL
Brand Name  Source
CopiktraChEMBL