etrasimod [3282]
etrasimod
| SMILES | O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 |
| InChIKey | MVGWUTBTXDYMND-QGZVFWFLSA-N |
Chemical Properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 6 |
| Log P | 6.928 |
| Molecular weight (Da) | 457.2 |
| Stereochemistry info | full |
Database connections
| Model (Boltz2) | S1P1 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Protein | Gene | Species | Family | Class | Type | Min | Avg | Max | Database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Protein | Gene | Species | Family | Class | Type | Min | Avg | Max | Database |
etrasimod
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Distribution across phases (no. indications)
Phase I
0
Phase II
6
Phase III
1
Phase IV
1
Database connections
| Model (Boltz2) | S1P1 |
Sankey plot
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Drug Information
| Target | Disease | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Gene | Protein | Receptor family | Ligand type | Class | Name | Phase | ICD11 | ATC | Association score |