EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:90912 - rolapitant hydrochloride (anhydrous)

ChEBI IDCHEBI:90912
ChEBI Namerolapitant hydrochloride (anhydrous)
Stars
DefinitionA hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy.
Last Modified12 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC25H26F6N2O2.HCl
Net Charge0
Average Mass536.944
Monoisotopic Mass536.16653
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H26F6N2O2.ClH/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H/t16-,22-,23-;/m1./s1
InChIKeyVEWAWEMXVUFANV-PVBCUUEWSA-N
Roles Classification
Biological Role:
neurokinin-1 receptor antagonist  An antagonist at the neurokinin-1 receptor.
Application:
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.
ChEBI Ontology
Outgoing Relation(s)
rolapitant hydrochloride (anhydrous) (CHEBI:90912) has part rolapitant(1+) (CHEBI:90913)
rolapitant hydrochloride (anhydrous) (CHEBI:90912) has role antiemetic (CHEBI:50919)
rolapitant hydrochloride (anhydrous) (CHEBI:90912) has role neurokinin-1 receptor antagonist (CHEBI:55350)
rolapitant hydrochloride (anhydrous) (CHEBI:90912) is a hydrochloride (CHEBI:36807)
Incoming Relation(s)
rolapitant hydrochloride hydrate (CHEBI:90911) has part rolapitant hydrochloride (anhydrous) (CHEBI:90912)
IUPAC Names 
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride
Synonyms  Source
rolapitant monohydrochlorideChEBI
rolapitant.HClChEBI
rolapitant hydrochlorideChEBI
Rolapitant hydrochloride anhydrousChemIDplus
SCH619734ChemIDplus
SCH 619734ChemIDplus
Registry NumbersSources
Reaxys:15570171Reaxys
CAS:858102-79-1ChemIDplus
Citations