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CHEBI:85157 - palonosetron hydrochloride

ChEBI IDCHEBI:85157
ChEBI Namepalonosetron hydrochloride
Stars
DefinitionA hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy.
Last Modified9 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC19H24N2O.HCl
Net Charge0
Average Mass332.875
Monoisotopic Mass332.16554
SMILESCl.[H][C@]12CCCc3cccc(c31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIInChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1
InChIKeyOLDRWYVIKMSFFB-SSPJITILSA-N
Roles Classification
Biological Role:
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
Applications:
antiemetic  A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors.
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
ChEBI Ontology
Outgoing Relation(s)
palonosetron hydrochloride (CHEBI:85157) has part palonosetron(1+) (CHEBI:85163)
palonosetron hydrochloride (CHEBI:85157) has role antiemetic (CHEBI:50919)
palonosetron hydrochloride (CHEBI:85157) has role serotonergic antagonist (CHEBI:48279)
palonosetron hydrochloride (CHEBI:85157) is a hydrochloride (CHEBI:36807)
Incoming Relation(s)
Akynzeo (CHEBI:85154) has part palonosetron hydrochloride (CHEBI:85157)
IUPAC Names 
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one—hydrogen chloride (1/1)
(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium chloride
Brand Name  Source
AloxiKEGG DRUG
Manual XrefsDatabases
D05343KEGG DRUG
DB00377DrugBank
Registry NumbersSources
Reaxys:6641153Reaxys
Reaxys:21177207Reaxys
CAS:135729-62-3KEGG DRUG
CAS:135729-62-3ChemIDplus
Citations