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CHEBI:499361 - aprepitant
| Formula | C23H21F7N4O3 |
| Net Charge | 0 |
| Average Mass | 534.432 |
| Monoisotopic Mass | 534.15019 |
| SMILES | C[C@@H](O[C@H]1OCCN(Cc2nnc(=O)n2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
| 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 |
| Wikipedia |
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| Roles Classification |
|---|
| Biological Roles: | anti-HIV agent An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus. neurokinin-1 receptor antagonist An antagonist at the neurokinin-1 receptor. antiviral agent A substance that destroys or inhibits replication of viruses. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. substance P receptor antagonist An antagonist at the substance P receptor. |
| Applications: | peripheral nervous system drug A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system. antidepressant Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions. antiemetic A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors. gastrointestinal drug A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| aprepitant (CHEBI:499361) has role analgesic (CHEBI:35480) |
| aprepitant (CHEBI:499361) has role anti-HIV agent (CHEBI:64946) |
| aprepitant (CHEBI:499361) has role antidepressant (CHEBI:35469) |
| aprepitant (CHEBI:499361) has role antiemetic (CHEBI:50919) |
| aprepitant (CHEBI:499361) has role antineoplastic agent (CHEBI:35610) |
| aprepitant (CHEBI:499361) has role antiviral agent (CHEBI:22587) |
| aprepitant (CHEBI:499361) has role gastrointestinal drug (CHEBI:55324) |
| aprepitant (CHEBI:499361) has role neurokinin-1 receptor antagonist (CHEBI:55350) |
| aprepitant (CHEBI:499361) has role peripheral nervous system drug (CHEBI:49110) |
| aprepitant (CHEBI:499361) has role substance P receptor antagonist (CHEBI:55351) |
| aprepitant (CHEBI:499361) is a (trifluoromethyl)benzenes (CHEBI:83565) |
| aprepitant (CHEBI:499361) is a cyclic acetal (CHEBI:59770) |
| aprepitant (CHEBI:499361) is a morpholines (CHEBI:38785) |
| aprepitant (CHEBI:499361) is a triazoles (CHEBI:35727) |
| IUPAC Name |
|---|
| 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 |
| INNs | Source |
|---|---|
| aprepitant | KEGG DRUG |
| aprepitant | WHO MedNet |
| aprépitant | WHO MedNet |
| aprepitantum | WHO MedNet |
| Synonyms | Source |
|---|---|
| 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((αR)-α-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Δ2-1,2,4-triazolin-5-one | ChemIDplus |
| L-754,030 | ChEMBL |
| MK-0869 | ChEMBL |
| MK-869 | ChEMBL |
| NSC-748825 | ChEMBL |
| Ono-7436 | ChEMBL |
| Brand Names | Source |
|---|---|
| Aponvie | ChEMBL |
| Cinvanti | ChEMBL |
| Manual Xrefs | Databases |
|---|---|
| 230 | DrugCentral |
| Aprepitant | Wikipedia |
| D02968 | KEGG DRUG |
| DB00673 | DrugBank |
| HMDB0014811 | HMDB |
| LSM-5637 | LINCS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8096869 | Reaxys |
| CAS:170729-80-3 | DrugBank |
| CAS:170729-80-3 | ChemIDplus |
| CAS:170729-80-3 | KEGG DRUG |
| Citations |
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