loading...| Preferred Name | aprepitant | |
| Synonyms |
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 aprepitantum aprepitant 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 |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_499361 |
|
| alternative label |
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 aprepitantum aprepitant 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 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:22141732 PMID:23062719 DrugBank:DB00673 PMID:22995650 PMID:23191934 CAS:170729-80-3 KEGG:D02968 PMID:22260216 PMID:22187110 PMID:23560185 PMID:23370141 PMID:21415280 Drug_Central:230 Wikipedia:Aprepitant Reaxys:8096869 LINCS:LSM-5637 HMDB:HMDB0014811 Beilstein:8096869 |
|
| 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. |
|
| formula |
C23H21F7N4O3 |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_49110 http://purl.obolibrary.org/obo/CHEBI_50919 http://purl.obolibrary.org/obo/CHEBI_55350 |
|
| has_exact_synonym |
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 |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
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 aprepitantum aprepitant |
|
| has_RxCUI |
358255 |
|
| id |
CHEBI:499361 |
|
| in_subset | ||
| 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 |
|
| inchikey |
ATALOFNDEOCMKK-OITMNORJSA-N |
|
| label |
aprepitant |
|
| mass |
534.42670 |
|
| monoisotopicmass |
534.15019 |
|
| notation |
CHEBI:499361 |
|
| prefLabel |
aprepitant |
|
| 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 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_59770 http://purl.obolibrary.org/obo/CHEBI_83565 |