a
aprepitant
Chemical compound
Also known as 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 · 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
- Formula
- C₂₃H₂₁F₇N₄O₃
1
- C₂₃H₂₁F₇N₄O₃
- Mass
- 534.1502 Da
1
- 534.1502 Da
Overview
Chemistry
All data
60 statements · 58% with external sources · numbers in brackets are citations
- Physically interacts with
- Tachykinin receptor 1 subject has role: antagonist
1
- Tachykinin receptor 1 subject has role: antagonist
- Canonical SMILES
- CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
1
- CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
- Isomeric SMILES
- C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
1
- C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F
- LiverTox likelihood score
- LiverTox toxicity likelihood category E
1
Sources- 1.Stated in LiverToxncbi.nlm.nih.gov/books/n/livertox/AprepitantRetrieved 2021-04-08
- LiverTox toxicity likelihood category E
- Defined daily dose
- 165 milligram route of administration: oral administration
- 150 milligram route of administration: parenteral route of administration
- Significant drug interaction
- rac-warfarin side effect: decreased international normalised ratio
- rac-warfarin side effect: shortened prothrombin time
- Stereoisomer of
- 5-{[(2S,3R)-2-{(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one
- 5-{[(2R,3R)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one
- 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
On other databases
37 identifiers linking aprepitant across the web's reference databases
- ATC codeA04AD12
- CAS Registry Number170729-80-3
- ChEBI ID499361
- ChEMBL IDCHEMBL1471
- ChemSpider ID5293568
- DeCS ID57711
- DrugBank IDDB00673
- DrugCentral ID230
- DSSTOX compound identifierDTXCID801021794
- DSSTox substance IDDTXSID3049047
- EC number677-636-6
- ECHA Substance Infocard ID100.202.762
- Electronic Essential Medicines List medicine ID536
- Freebase ID/m/056ll1
- Guide to Pharmacology Ligand ID3490
- Human Metabolome Database IDHMDB0014811
- InChIInChI=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
- InChIKeyATALOFNDEOCMKK-OITMNORJSA-N
- KEGG IDD02968
- LiverTox IDAprepitant
- MedlinePlus drug identifiera604003
- MeSH descriptor IDD000077608
- MeSH tree codeD03.383.533.640.125
- Microsoft Academic ID (discontinued)2780574406
- NDF-RT IDN0000148809
- NSC number748825
- OpenAlex IDC2780574406
- PDB ligand IDGBQ
- Probes And Drugs IDPD009855
- PubChem CID135413536
- Reaxys registry number8096869
- RxNorm CUI358255
- SureChEMBL ID264924
- UMLS CUIC1176306
- UniChem compound ID59034
- UNII1NF15YR6UY
- WikiProjectMed IDAprepitant