Bioactive Compound Details
| BioID | bio2002 |
|---|---|
| Name | NEPADUTANT |
| ChEMBL ID | CHEMBL1908318 |
| Molecular Formula | C45H58N10O13 |
| Molecular Weight | 947.02 |
| Molecular Weight (Monoisotopic) | 946.4185 |
| Type | Protein |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | NEPADUTANT |
| Smiles | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2 |
| Inchi | InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1 |
| Inchi Key | NGCNKEZHGRXHNL-WVWQGFTISA-N |
| Molecular Species | NEUTRAL |
| Targets | 2.0 |
| Bioactivities | 30.0 |
| Np Likeness Score | 0.79 |
| Records Key | ['Nepadutant', 'NEPADUTANT', 'NEPADUTANT', 'COVC-1212739288'] |
| Records Name | ['N-(3-Acetylamino-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaaza-bicyclo[8.8.4]docos-13-yl]-acetamide', 'NEPADUTANT', 'NEPADUTANT', 'NEPADUTANT'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
