| BioID | bio2247 |
|---|
| Name | BRETAZENIL |
|---|
| ChEMBL ID | CHEMBL366947 |
|---|
| Molecular Formula | C19H20BrN3O3 |
|---|
| Molecular Weight | 418.29 |
|---|
| Molecular Weight (Monoisotopic) | 417.0688 |
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| Type | Small molecule |
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| Max Phase | Phase 2 |
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| Target ID | Tar12 |
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| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | BRETAZENIL|Bretazenil|RO 16-6028/000|RO-166028000 |
|---|
| Smiles | CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 |
|---|
| Inchi | InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 |
|---|
| Inchi Key | LWUDDYHYYNNIQI-ZDUSSCGKSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 15.0 |
|---|
| Bioactivities | 26.0 |
|---|
| Np Likeness Score | -0.48 |
|---|
| Records Key | ['BRETAZENIL', 'SID144205500', '148(bretazenil)', 'SID29216333', 'SID29216334', 'SID170466570', '2779', '14', 'BRETAZENIL', 'bretazenil', 'bretazenil', 'COVC-1752580665', 'bretazenil'] |
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| Records Name | ['BRETAZENIL', 'SID144205500', '8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid tert-butyl ester', 'SID29216333', 'SID29216334', 'SID170466570', None, 'Bretazenil', 'BRETAZENIL', 'bretazenil', 'bretazenil', 'BRETAZENIL', 'bretazenil'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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