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The Prescription of Drugs Ontology
| Preferred Name | fosaprepitant dimeglumine | |
| Synonyms |
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 Fosaprepitant meglumine MK-0517 (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) |
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| Definitions |
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 |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_64311 |
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| alternative term |
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 Fosaprepitant meglumine MK-0517 (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)
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| bearer_of |
http://purl.obolibrary.org/obo/CHEBI_50919 |
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| charge |
0
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| database_cross_reference |
PMID:16524680 Patent:EP2303901 PMID:20533894 KEGG:D06597 Patent:US2011130366 Patent:WO2010018595 Reaxys:8608007 PMID:20795794 PMID:19040346 CAS:265121-04-8
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| formula |
C37H56F7N6O16P
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|
| has part | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_50919 |
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| has_exact_synonym |
(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)
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| has_obo_namespace |
chebi_ontology
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| has_related_synonym |
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 Fosaprepitant meglumine MK-0517
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|
| has_RxCUI |
754763
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|
| id |
CHEBI:64311
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| in_subset | ||
| 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;2*1-8-2-4(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);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
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| inchikey |
VRQHBYGYXDWZDL-OOZCZQCLSA-N
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| label |
fosaprepitant dimeglumine Fosaprepitant dimeglumine
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|
| mass |
1004.83370
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| monoisotopicmass |
1004.33786
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|
| notation |
CHEBI:64311
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| overlaps | ||
| prefixIRI |
CHEBI:64311
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|
| prefLabel |
fosaprepitant dimeglumine
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|
| 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(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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|
| textual 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
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| subClassOf |
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