Bioactive Compound Details

BioIDbio3156
NameAPREPITANT
ChEMBL IDCHEMBL1471
Molecular FormulaC23H21F7N4O3
Molecular Weight534.43
Molecular Weight (Monoisotopic)534.1502
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsAPREPITANT|CINVANTI|Emend|L-754,030|MK-0869|MK-869|NSC-748825
SmilesC[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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
Inchi KeyATALOFNDEOCMKK-OITMNORJSA-N
Molecular SpeciesNEUTRAL
Targets115.0
Bioactivities326.0
Np Likeness Score-0.94
Records Key['APREPITANT', '17', '41', '2', '008, aprepitant', '1, aprepitant', '1, Aprepitant', 'APREPITANT', '1, aprepitant, MK-869', 'aprepitant', '2535', 'Aprepitant', 'Aprepitant', 'APREPITANT', '3 (MK-869)', 'Aprepitant', 'MK-869', 'Aprepitant', 'APREPITANT', '1', 'APREPITANT', 'APREPITANT', 'Aprepitant', '1, Aprepitant', '1', '8, L754030', 'Aprepitant', 'Aprepitant', 'APREPITANT', 'COVC-2296992684', 'Aprepitant (MK-0869)', 'EUB0000763a', '22', 'EOS101759', '3', 'APREPITANT', 'EUB0000763a', 'Aprepitant', 'EUB0000763a', '21', 'EUB0000763a', 'aprepitant', 'APREPITANT', '47']
Records Name['APREPITANT', '5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', '5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one', '5-(((2S,3R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1,2-dihydro-1,2,4-triazol-3-one', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', 'APREPITANT', '2-(R)-(1-(R)-3,5-Bis(trifluoromethyl)phenylethoxy)-3-(S)-(4-fluoro)phenyl-4-(3-oxo-1,2,4-triazol-5yl)methylmorphine', 'aprepitant', None, 'Aprepitant', 'Aprepitant', 'APREPITANT', '3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one', 'Aprepitant', '5-[2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one', 'Aprepitant', 'APREPITANT', 'Aprepitant', 'APREPITANT', 'APREPITANT', 'Aprepitant', '5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one', 'aprepitant', '3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one', 'Aprepitant', 'Aprepitant', 'APREPITANT', 'APREPITANT', 'Aprepitant (MK-0869)', 'APREPITANT', 'Aprepitant; Emend', 'APREPITANT', '3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one', 'APREPITANT', 'APREPITANT', 'Aprepitant', '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', 'APREPITANT', 'aprepitant', 'APREPITANT', 'Aprepitant']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure