CHEBI:90912 - rolapitant hydrochloride (anhydrous)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rolapitant hydrochloride (anhydrous)
ChEBI ID CHEBI:90912
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C25H27ClF6N2O2
Net Charge 0
Average Mass 536.938
Monoisotopic Mass 536.16652
InChI InChI=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
InChIKey VEWAWEMXVUFANV-PVBCUUEWSA-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.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 (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 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)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride
Synonyms Sources
rolapitant hydrochloride ChEBI
Rolapitant hydrochloride anhydrous ChemIDplus
rolapitant monohydrochloride ChEBI
rolapitant.HCl ChEBI
SCH 619734 ChemIDplus
SCH619734 ChemIDplus
Registry Numbers Types Sources
15570171 Reaxys Registry Number Reaxys
858102-79-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
26467681 PubMed citation Europe PMC
26535019 PubMed citation Europe PMC
Last Modified
12 January 2016