| BioID | bio3179 |
|---|
| Name | PECAVAPTAN |
|---|
| ChEMBL ID | CHEMBL4594444 |
|---|
| Molecular Formula | C22H19Cl2F3N6O3 |
|---|
| Molecular Weight | 543.33 |
|---|
| Molecular Weight (Monoisotopic) | 542.0848 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | BAY 1753011|BAY-1753011|PECAVAPTAN |
|---|
| Smiles | C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1 |
|---|
| Inchi | InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1 |
|---|
| Inchi Key | AZXOTZCWQDJCLY-SJCJKPOMSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 470.0 |
|---|
| Bioactivities | 534.0 |
|---|
| Np Likeness Score | -1.43 |
|---|
| Records Key | ['PECAVAPTAN', 'EUB0003011'] |
|---|
| Records Name | ['PECAVAPTAN', 'BAY_1753011'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
