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Name | Aprepitant |
---|---|
Molecular formula | C23H21F7N4O3 |
IUPAC name | 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 |
Molecular weight | 534.435 |
Hydrogen bond acceptor | 12 |
Hydrogen bond donor | 2 |
XlogP | 4.2 |
Synonyms | 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 ONO 7436 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro- SR-05000001531 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 [ Show all ] |
Inchi Key | ATALOFNDEOCMKK-OITMNORJSA-N |
Inchi ID | 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 |
PubChem CID | 135413536 |
ChEMBL | CHEMBL1471 |
IUPHAR | 3490 |
BindingDB | 50220136 |
DrugBank | DB00673 |
Structure | |
Lipinski's druglikeness | This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
13772 | Neuromedin-K receptor | P29371 | TACR3 | Homo sapiens (Human) | 465 |
13771 | Substance-P receptor | P25103 | TACR1 | Homo sapiens (Human) | 407 |
464535 | Substance-P receptor | Q5DUB1 | TACR1 | Meriones unguiculatus (Mongolian jird) | 407 |
557657 | Substance-P receptor | P14600 | Tacr1 | Rattus norvegicus (Rat) | 407 |
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