| BioID | bio2320 |
|---|
| Name | DAPITANT |
|---|
| ChEMBL ID | CHEMBL38824 |
|---|
| Molecular Formula | C37H39NO4 |
|---|
| Molecular Weight | 561.72 |
|---|
| Molecular Weight (Monoisotopic) | 561.2879 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | DAPITANT|RPR-100893 |
|---|
| Smiles | COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)C(c1ccccc1)(c1ccccc1)CC[C@@]2(O)c1ccccc1OC |
|---|
| Inchi | InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1 |
|---|
| Inchi Key | CCIWVEMVBWEMCY-RCFOMQFPSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 3.0 |
|---|
| Bioactivities | 4.0 |
|---|
| Np Likeness Score | 0.2 |
|---|
| Records Key | ['RPR-100893', 'RPR-100893', 'DAPITANT'] |
|---|
| Records Name | ['(S)-1-[(3aS,7aS)-4-Hydroxy-4-(2-methoxy-phenyl)-7,7-diphenyl-octahydro-isoindol-2-yl]-2-(2-methoxy-phenyl)-propan-1-one', '1-[4-Hydroxy-4-(2-methoxy-phenyl)-7,7-diphenyl-octahydro-isoindol-2-yl]-2-(2-methoxy-phenyl)-propan-1-one', 'DAPITANT'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
