fosaprepitant (CHEBI:64321)

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CHEBI:64321 - fosaprepitant

ChEBI ID	CHEBI:64321
ChEBI Name	fosaprepitant
Stars
Definition	A 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 Modified	22 February 2017
Submitter	Steve
Downloads	Molfile

Formula	C23H22F7N4O6P
Net Charge	0
Average Mass	614.411
Monoisotopic Mass	614.11652
SMILES	C[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
InChI	InChI=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
InChIKey	BARDROPHSZEBKC-OITMNORJSA-N

Wikipedia

Roles Classification

Biological Role:

neurokinin-1 receptor antagonist An antagonist at the neurokinin-1 receptor.

Applications:

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.

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.

ChEBI Ontology

Outgoing Relation(s)
	fosaprepitant (CHEBI:64321) has role antiemetic (CHEBI:50919)
	fosaprepitant (CHEBI:64321) has role neurokinin-1 receptor antagonist (CHEBI:55350)
	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)
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
fosaprepitantum	WHO MedNet
fosaprepitant	WHO MedNet
fosaprépitant	WHO MedNet
fosaprepitant	ChemIDplus

Synonyms	Source
L-758298	ChemIDplus
L-758,298	ChemIDplus

Manual Xrefs	Databases
DB06717	DrugBank
Fosaprepitant_dimeglumine	Wikipedia
US2010029592	Patent
HMDB0015662	HMDB
4470	DrugCentral

Registry Numbers	Sources
Reaxys:8601672	Reaxys
CAS:172673-20-0	ChemIDplus

Citations