Bioactive Compound Details
| BioID | bio3092 |
|---|---|
| Name | IBODUTANT |
| ChEMBL ID | CHEMBL266125 |
| Molecular Formula | C37H48N4O4S |
| Molecular Weight | 644.88 |
| Molecular Weight (Monoisotopic) | 644.3396 |
| Type | Small molecule |
| Max Phase | Phase 3 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | IBODUTANT|Ibodutant|MEN15596 |
| Smiles | Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1 |
| Inchi | InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1 |
| Inchi Key | YQYSVMKCMIUCHY-WJOKGBTCSA-N |
| Molecular Species | BASE |
| Targets | 3.0 |
| Bioactivities | 10.0 |
| Np Likeness Score | -1.14 |
| Records Key | ['IBODUTANT', '48f'] |
| Records Name | ['IBODUTANT', '6-methyl-benzo[b]thiophene-2-carboxylic acid [1-(2-phenyl-1(R)-{[1-(tetrahydro-pyran-4-ylmethyl)-piperidin-4-ylmethyl]-carbamoyl}-ethylcarbamoyl)-ciclopentyl]-amide'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
