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CHEBI:64321 - fosaprepitant

Default Structure
ChEBI IDCHEBI:64321
ChEBI Namefosaprepitant
Stars
DefinitionA morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC23H22F7N4O6P
Net Charge0
Average Mass614.411
Monoisotopic Mass614.11652
SMILESC[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)n2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
InChIKeyBARDROPHSZEBKC-OITMNORJSA-N
Wikipedia
Roles Classification
Biological Role:
neurokinin-1 receptor antagonist  An antagonist at the neurokinin-1 receptor.
Applications:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
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.
neuroprotective agent  Any compound that can be used for the treatment of neurodegenerative disorders.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
fosaprepitant (CHEBI:64321) has role antiemetic (CHEBI:50919)
fosaprepitant (CHEBI:64321) has role antineoplastic agent (CHEBI:35610)
fosaprepitant (CHEBI:64321) has role neurokinin-1 receptor antagonist (CHEBI:55350)
fosaprepitant (CHEBI:64321) has role neuroprotective agent (CHEBI:63726)
fosaprepitant (CHEBI:64321) has role prodrug (CHEBI:50266)
fosaprepitant (CHEBI:64321) is a (trifluoromethyl)benzenes (CHEBI:83565)
fosaprepitant (CHEBI:64321) is a cyclic acetal (CHEBI:59770)
fosaprepitant (CHEBI:64321) is a morpholines (CHEBI:38785)
fosaprepitant (CHEBI:64321) is a phosphoramide (CHEBI:17102)
fosaprepitant (CHEBI:64321) is a triazoles (CHEBI:35727)
fosaprepitant (CHEBI:64321) is conjugate acid of fosaprepitant(2−) (CHEBI:64322)
Incoming Relation(s)
fosaprepitant(2−) (CHEBI:64322) is conjugate base of fosaprepitant (CHEBI:64321)
IUPAC Name 
(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
INNs  Source
fosaprepitantWHO MedNet
fosaprepitantChemIDplus
fosaprépitantWHO MedNet
fosaprepitantumWHO MedNet
Synonyms  Source
L-758,298ChemIDplus
L-758298ChemIDplus
Manual XrefsDatabases
4470DrugCentral
DB06717DrugBank
Fosaprepitant_dimeglumineWikipedia
HMDB0015662HMDB
US2010029592Patent
Registry NumbersSources
Reaxys:8601672Reaxys
CAS:172673-20-0ChemIDplus
Citations