CHEBI:90911 - rolapitant hydrochloride hydrate

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ChEBI Name rolapitant hydrochloride hydrate
ChEBI ID CHEBI:90911
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C25H29ClF6N2O3
Net Charge 0
Average Mass 554.954
Monoisotopic Mass 554.17709
InChI InChI=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
InChIKey GZQWMYVDLCUBQX-WVZIYJGPSA-N
SMILES C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl
Roles Classification
Biological Role(s): neurokinin-1 receptor antagonist
An antagonist at the neurokinin-1 receptor.
Application(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride—water (1/1)
(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)
Synonyms Sources
(5S,8S)-8-(((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one monohydrochloride monohydrate ChemIDplus
Rolapitant HCl ChemIDplus
Rolapitant hydrochloride ChemIDplus
rolapitant monohydrochloride monohydrate ChEBI
rolapitant.HCl.H2O ChEBI
Sch 619734 ChemIDplus
SCH619734 ChemIDplus
Brand Name Source
VARUBI KEGG DRUG
Manual Xref Database
D08988 KEGG DRUG
View more database links
Registry Numbers Types Sources
15570190 Reaxys Registry Number Reaxys
914462-92-3 CAS Registry Number ChemIDplus
914462-92-3 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
26467681 PubMed citation Europe PMC
26535019 PubMed citation Europe PMC
Last Modified
12 January 2016