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CHEBI:90911 - rolapitant hydrochloride hydrate

ChEBI IDCHEBI:90911
ChEBI Namerolapitant hydrochloride hydrate
Stars
DefinitionA hydrate that is the monohydrate form of rolapitant hydrochloride. Used 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.H2O.HCl
Net Charge0
Average Mass554.959
Monoisotopic Mass554.17709
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.O
InChIInChI=1S/C25H26F6N2O2.ClH.H2O/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;1H2/t16-,22-,23-;;/m1../s1
InChIKeyGZQWMYVDLCUBQX-WVZIYJGPSA-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 hydrate (CHEBI:90911) has part rolapitant hydrochloride (anhydrous) (CHEBI:90912)
rolapitant hydrochloride hydrate (CHEBI:90911) has role antiemetic (CHEBI:50919)
rolapitant hydrochloride hydrate (CHEBI:90911) has role neurokinin-1 receptor antagonist (CHEBI:55350)
rolapitant hydrochloride hydrate (CHEBI:90911) is a hydrate (CHEBI:35505)
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—water (1/1)
(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—water (1/1)
Synonyms  Source
Sch 619734ChemIDplus
Rolapitant HClChemIDplus
rolapitant.HCl.H2OChEBI
Rolapitant hydrochlorideChemIDplus
rolapitant monohydrochloride monohydrateChEBI
SCH619734ChemIDplus
Brand Name  Source
VARUBIKEGG DRUG
Manual XrefsDatabases
D08988KEGG DRUG
Registry NumbersSources
Reaxys:15570190Reaxys
CAS:914462-92-3KEGG DRUG
CAS:914462-92-3ChemIDplus
Citations