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The Drug-Drug Interactions Ontology
Last uploaded:
February 11, 2016
| Id | http://purl.obolibrary.org/obo/CHEBI_499361
http://purl.obolibrary.org/obo/CHEBI_499361
|
|---|---|
| Preferred Name | aprepitant |
| Synonyms |
aprepitantum
3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one
aprepitant
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
C23H21F7N4O3
5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
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| Type | http://www.w3.org/2002/07/owl#Class |
All Properties
| prefLabel | aprepitant
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|---|---|
| label | aprepitant
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| DBSynonym |
mk-869
mk-0517
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| ATCCode | A04AD12
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| Definition | A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.
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| has effect |
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| has pharmacological target | |
| induces | |
| inhibits | |
| type | |
| has role | |
| InChIKey | InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N
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| is metabolised by | |
| blocks | |
| AHFScode | 56:22.92
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| Synonym | aprepitantum
3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one
aprepitant
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
C23H21F7N4O3
5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
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| xref |
National Drug Code Directory:0006-0461-02
CiteXplore:22141732
PharmGKB:PA164747039
HMDB:HMDB14811
CiteXplore:21415280
DrugBank:170729-80-3
CiteXplore:23370141
Beilstein:8096869
CiteXplore:22260216
Reaxys:8096869
Wikipedia:Aprepitant
CiteXplore:23062719
CiteXplore:23560185
Wikipedia:http://en.wikipedia.org/wiki/Aprepitant
CiteXplore:22187110
Drugs.com:http://www.drugs.com/cdi/aprepitant.html
ChEBI:499361
DrugBank:DB00673
CiteXplore:23191934
CiteXplore:22995650
KEGG DRUG:D02968
CASRN:170729-80-3
RxList:http://www.rxlist.com/cgi/generic3/emend.htm
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| CASRN | 170729-80-3
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| prefixIRI | obo2:CHEBI_499361
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| SMILES |
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
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| may interact with |
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| DBname | aprepitant
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| InChI | InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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| DBBrand | emend
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| subClassOf |
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