rolapitant hydrochloride hydrate (CHEBI:90911)

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CHEBI:90911 - rolapitant hydrochloride hydrate

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ChEBI ID	CHEBI:90911
ChEBI Name	rolapitant hydrochloride hydrate
Stars
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.
Last Modified	12 January 2016
Submitter	Steve
Downloads	Molfile

Formula	C25H26F6N2O2.H2O.HCl
Net Charge	0
Average Mass	554.959
Monoisotopic Mass	554.17709
SMILES	C[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
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

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 functional parent δ-amino acid (CHEBI:35931)
	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 antineoplastic agent (CHEBI:35610)
	rolapitant hydrochloride hydrate (CHEBI:90911) has role neurokinin-1 receptor antagonist (CHEBI:55350)
	rolapitant hydrochloride hydrate (CHEBI:90911) is a hydrate (CHEBI:35505)
	rolapitant hydrochloride hydrate (CHEBI:90911) is a organic molecular entity (CHEBI:50860)
	rolapitant hydrochloride hydrate (CHEBI:90911) is a organonitrogen compound (CHEBI:35352)
	rolapitant hydrochloride hydrate (CHEBI:90911) is a organooxygen compound (CHEBI:36963)

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	Source
(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 hcl h20	ChEMBL
rolapitant.HCl.H2O	ChEBI
rolapitant hydrochloride	ChEMBL
Rolapitant hydrochloride	ChemIDplus

Brand Names	Source
VARUBI	KEGG DRUG
Varuby	ChEMBL

Manual Xrefs	Databases
D08988	KEGG DRUG

Registry Numbers	Sources
Reaxys:15570190	Reaxys
CAS:914462-92-3	KEGG DRUG
CAS:914462-92-3	ChemIDplus

Citations