Bioactive Compound Details
| BioID | bio2329 |
|---|---|
| Name | AXELOPRAN SULFATE |
| ChEMBL ID | CHEMBL3137319 |
| Molecular Formula | C26H41N3O8S |
| Molecular Weight | 555.69 |
| Molecular Weight (Monoisotopic) | 457.2941 |
| Type | Small molecule |
| Max Phase | Unknown |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | AXELOPRAN SULFATE|TD-1211 Sulfate |
| Smiles | NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O |
| Inchi | InChI=1S/C26H39N3O4.H2O4S/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18;1-5(2,3)4/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32);(H2,1,2,3,4)/t21-,22+,23-,24-;/m0./s1 |
| Inchi Key | QNFFAKFVKCGLPK-WTKDUOFSSA-N |
| Molecular Species | BASE |
| Targets | 9.0 |
| Bioactivities | 48.0 |
| Np Likeness Score | -0.43 |
| Records Key | ['AXELOPRAN SULFATE', '19i; TD-1211', 'Example 58B'] |
| Records Name | ['AXELOPRAN SULFATE', 'Axelopran sulfate; 3-endo-(8-{2-[Cyclohexylmethyl-((S)-2,3-dihydroxypropionyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)benzamide sulfate', '3-endo-(8-{2-[cyclohexylmethyl-((S)-2,3-dihydroxy-propionyl)amino]ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)benzamide sulfate'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
