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The Drug-Drug Interactions Ontology
Last uploaded:
February 11, 2016
| Id | http://purl.obolibrary.org/obo/CHEBI_64321
http://purl.obolibrary.org/obo/CHEBI_64321
|
|---|---|
| Preferred Name | fosaprepitant |
| Synonyms |
(3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
fosaprepitant
L-758,298
(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
fosaprepitantum
C23H22F7N4O6P
L-758298
|
| Type | http://www.w3.org/2002/07/owl#Class |
All Properties
| prefLabel | fosaprepitant
|
|---|---|
| label | fosaprepitant
|
| ATCCode | A04AD12
|
| 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.
|
| DBSalt | fosaprepitant dimeglumine
|
| type | |
| has role | |
| InChIKey | InChIKey=BARDROPHSZEBKC-OITMNORJSA-N
|
| AHFScode | 56:22.92
|
| Synonym | (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
fosaprepitant
L-758,298
(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
fosaprepitantum
C23H22F7N4O6P
L-758298
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|
| xref |
CASRN:172673-20-0
CiteXplore:22316362
Patent:US2010029592
CiteXplore:22228030
PubChem Substance:99443269
Reaxys:8601672
CiteXplore:21947834
DrugBank:DB06717
ChEMBL:773274
CiteXplore:19608812
Wikipedia:Fosaprepitant_dimeglumine
CiteXplore:21042544
CiteXplore:20795794
PharmGKB:PA165958390
PubChem Compound:219090
CiteXplore:21270665
CiteXplore:21209230
CiteXplore:21383291
HMDB:HMDB15662
CiteXplore:21711119
Wikipedia:http://en.wikipedia.org/wiki/Fosaprepitant
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|
| CASRN | 172673-20-0
|
| prefixIRI | obo2:CHEBI_64321
|
| SMILES |
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
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
|
| DBname | fosaprepitant
|
| 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
|
| DBBrand | emend
|
| subClassOf |
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