| BioID | bio3306 |
|---|
| Name | BRADANICLINE |
|---|
| ChEMBL ID | CHEMBL1258006 |
|---|
| Molecular Formula | C22H23N3O2 |
|---|
| Molecular Weight | 361.45 |
|---|
| Molecular Weight (Monoisotopic) | 361.179 |
|---|
| Type | Small molecule |
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| Max Phase | Phase 2 |
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| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | ATA-101|BRADANICLINA|BRADANICLINE|Bradanicline|TC 5619|TC-5619 |
|---|
| Smiles | O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |
|---|
| Inchi | InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1 |
|---|
| Inchi Key | OXKRFEWMSWPKKV-GHTZIAJQSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 24.0 |
|---|
| Bioactivities | 65.0 |
|---|
| Np Likeness Score | -0.49 |
|---|
| Records Key | ['7a, TC-5619', '23, TC-5619', 'BRADANICLINE', '11', 'BRADANICLINE', 'EUB0002057a'] |
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| Records Name | ['(2S,3R)-N-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide', '(2S,3R)-N-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]-1-benzofuran-2-carboxamide', 'BRADANICLINE', 'N-((2S,3R)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl)benzofuran-2-carboxamide', 'BRADANICLINE', 'Bradanicline'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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