fosaprepitant dimeglumine (CHEBI:64311)

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CHEBI:64311 - fosaprepitant dimeglumine

ChEBI ID	CHEBI:64311
ChEBI Name	fosaprepitant dimeglumine
Stars
Definition	An organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting
Last Modified	23 April 2013
Downloads	Molfile

Formula	C23H22F7N4O6P.2C7H17NO5
Net Charge	0
Average Mass	1004.841
Monoisotopic Mass	1004.33786
SMILES	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.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.2C7H17NO5/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;21-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);24-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
InChIKey	VRQHBYGYXDWZDL-OOZCZQCLSA-N

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 dimeglumine (CHEBI:64311) has part fosaprepitant(2−) (CHEBI:64322)
	fosaprepitant dimeglumine (CHEBI:64311) has role antiemetic (CHEBI:50919)
	fosaprepitant dimeglumine (CHEBI:64311) has role neurokinin-1 receptor antagonist (CHEBI:55350)
	fosaprepitant dimeglumine (CHEBI:64311) has role prodrug (CHEBI:50266)
	fosaprepitant dimeglumine (CHEBI:64311) is a organoammonium salt (CHEBI:46850)

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—1-deoxy-1-(methylamino)-D-glucitol (1/2)

Synonyms	Source
Fosaprepitant meglumine	KEGG DRUG
bis[1-deoxy-1-(methylazaniumyl)-D-glucitol] (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)phosphonate	IUPAC
MK-0517	ChemIDplus

Manual Xrefs	Databases
D06597	KEGG DRUG
US2011130366	Patent
WO2010018595	Patent
EP2303901	Patent

Registry Numbers	Sources
Reaxys:8608007	Reaxys
CAS:265121-04-8	KEGG DRUG
CAS:265121-04-8	ChemIDplus

Citations