Bioactive Compound Details
| BioID | bio2705 |
|---|---|
| Name | REGRELOR |
| ChEMBL ID | CHEMBL1162175 |
| Molecular Formula | C22H25N6O8P |
| Molecular Weight | 532.45 |
| Molecular Weight (Monoisotopic) | 532.1471 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | REGRELOR |
| Smiles | CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 |
| Inchi | InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1 |
| Inchi Key | NXHAXEBZOXCDKD-XIXRRVGJSA-N |
| Molecular Species | ACID |
| Targets | 5.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 0.14 |
| Records Key | ['62'] |
| Records Name | ['((2S,3aS,4R,6R,6aS)-6-(6-(3-ethylureido)-9H-purin-9-yl)-2-styryltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl-dihydrogenPhosphate'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
