EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:229230 - etrasimod
| Formula | C26H26F3NO3 |
| Net Charge | 0 |
| Average Mass | 457.492 |
| Monoisotopic Mass | 457.18648 |
| SMILES | O=C(O)C[C@H]1CCc2c1nc1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 |
| InChI | InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 |
| InChIKey | MVGWUTBTXDYMND-QGZVFWFLSA-N |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | sphingosine-1-phosphate receptor 1 antagonist Any sphingosine-1-phosphate receptor (S1PR) antagonist that acts as an antagonist for the subtype 1 receptors (S1PR1). antibacterial agent A substance (or active part thereof) that kills or slows the growth of bacteria. immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response. |
| Applications: | anti-inflammatory drug A substance that reduces or suppresses inflammation. immunosuppressive agent An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| etrasimod (CHEBI:229230) has role anti-inflammatory drug (CHEBI:35472) |
| etrasimod (CHEBI:229230) has role antibacterial agent (CHEBI:33282) |
| etrasimod (CHEBI:229230) has role immunosuppressive agent (CHEBI:35705) |
| etrasimod (CHEBI:229230) has role sphingosine-1-phosphate receptor 1 antagonist (CHEBI:144998) |
| etrasimod (CHEBI:229230) is a (trifluoromethyl)benzenes (CHEBI:83565) |
| etrasimod (CHEBI:229230) is a aromatic ether (CHEBI:35618) |
| etrasimod (CHEBI:229230) is a cyclopentanes (CHEBI:23493) |
| etrasimod (CHEBI:229230) is a monocarboxylic acid (CHEBI:25384) |
| etrasimod (CHEBI:229230) is a organic heterotricyclic compound (CHEBI:26979) |
| etrasimod (CHEBI:229230) is conjugate acid of etrasimod(1−) (CHEBI:229232) |
| Incoming Relation(s) |
| etrasimod(1−) (CHEBI:229232) is conjugate base of etrasimod (CHEBI:229230) |
| IUPAC Name |
|---|
| [(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid |
| INNs | Source |
|---|---|
| etrasimodum | WHO MedNet |
| etrasimod | WHO MedNet |
| étrasimod | WHO MedNet |
| etrasimod | WHO MedNet |
| Synonyms | Source |
|---|---|
| APD334 | DrugBank |
| (R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid | ChEBI |
| APD-334 | ChEBI |
| APD 334 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| DB14766 | DrugBank |
| HMDB0252121 | HMDB |
| D10930 | KEGG DRUG |
| Etrasimod | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| CAS:1206123-37-6 | KEGG DRUG |
| Citations |
|---|