| BioID | bio3072 |
|---|
| Name | DOLASETRON |
|---|
| ChEMBL ID | CHEMBL2368925 |
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| Molecular Formula | C19H20N2O3 |
|---|
| Molecular Weight | 324.38 |
|---|
| Molecular Weight (Monoisotopic) | 324.1474 |
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| Type | Small molecule |
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| Max Phase | Phase 4 |
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| Target ID | Tar12 |
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| Target Name | Toll-like receptor 9 (TLR9) |
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| Synonyms | DOLASETRON |
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| Smiles | O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 |
|---|
| Inchi | InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12-,13+,14+ |
|---|
| Inchi Key | UKTAZPQNNNJVKR-KJGYPYNMSA-N |
|---|
| Molecular Species | NEUTRAL |
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| Targets | 38.0 |
|---|
| Bioactivities | 88.0 |
|---|
| Np Likeness Score | 0.43 |
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| Records Key | ['22 (Dolasetron)', '22', 'Dolasetron', '22, Dolasetron', '28', 'Dolasetron', 'DOLASETRON', 'Dolasetron', 'dolasetron', 'Dolasetron', 'Dolasetron', 'DOLASETRON', 'DOLASETRON', 'Dolasetron', 'Dolasetron', 'Dolasetron', 'DOLASETRON', 'Dolasetron', 'Dolasetron', '4', 'dolasetron'] |
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| Records Name | ['10-oxo-8-aza-tricyclo[5.3.1.0*3,8*]undec-5-yl ester1H-Indole-3-carboxylic acid (Dolasetron)', 'Dolasetron', '1H-Indole-3-carboxylic acid 10-oxo-8-aza-tricyclo[5.3.1.0*3,8*]undec-5-yl ester', '1H-Indole-3-carboxylic acid (1R,3R,5S,7S)-10-oxo-8-aza-tricyclo[5.3.1.0*3,8*]undec-5-yl ester', 'Dolasetron', '1H-Indole-3-carboxylic acid (3R,6S,8R,11R)-1,7-dimethyl-10-oxo-8-aza-tricyclo[5.3.1.0*3,8*]undec-4-yl ester', 'DOLASETRON', 'Dolasetron', 'dolasetron', 'Dolasetron', '1H-Indole-3-carboxylic acid (3S,7S)-10-oxo-8-aza-tricyclo[5.3.1.0*3,8*]undec-5-yl ester', 'DOLASETRON', 'DOLASETRON', 'Dolasetron', 'Dolasetron', 'Dolasetron', 'DOLASETRON', 'Dolasetron', 'Dolasetron', 'Dolasetron', 'dolasetron'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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