ponesimod
| SMILES | CCCN=C1S/C(=C\c2ccc(c(c2)Cl)OC[C@@H](CO)O)/C(=O)N1c1ccccc1C |
| InChIKey | LPAUOXUZGSBGDU-ULCCENQXSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 460.1 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| S1P1 | S1PR1 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.04 | 8.04 | 8.04 | Guide to Pharmacology |
| S1P3 | S1PR3 | Human | Lysophospholipid (S1P) | A | pIC50 | 5.68 | 5.68 | 5.68 | Guide to Pharmacology |
| S1P4 | S1PR4 | Human | Lysophospholipid (S1P) | A | pIC50 | 5.71 | 5.71 | 5.71 | Guide to Pharmacology |
| S1P5 | S1PR5 | Human | Lysophospholipid (S1P) | A | pIC50 | 6.85 | 6.85 | 6.85 | Guide to Pharmacology |
| S1P1 | S1PR1 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.09 | 8.09 | 8.09 | Drug Central |
| S1P3 | S1PR3 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.16 | 8.16 | 8.16 | Drug Central |
| S1P4 | S1PR4 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.22 | 8.22 | 8.22 | Drug Central |
| S1P5 | S1PR5 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.14 | 8.14 | 8.14 | Drug Central |
| S1P1 | S1PR1 | Human | Lysophospholipid (S1P) | A | pIC50 | 7.9 | 7.9 | 7.9 | ChEMBL |
| S1P1 | S1PR1 | Human | Lysophospholipid (S1P) | A | pEC50 | 8.01 | 8.01 | 8.01 | ChEMBL |
| S1P3 | S1PR3 | Human | Lysophospholipid (S1P) | A | pEC50 | 6.96 | 6.96 | 6.96 | ChEMBL |