| BioID | bio3338 |
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| Name | BAFETINIB |
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| ChEMBL ID | CHEMBL206834 |
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| Molecular Formula | C30H31F3N8O |
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| Molecular Weight | 576.63 |
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| Molecular Weight (Monoisotopic) | 576.2573 |
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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) |
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| Synonyms | BAFETINIB|Bafetinib|CNS-9|INNO-406|NS-187 |
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| Smiles | Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1 |
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| Inchi | InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1 |
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| Inchi Key | ZGBAJMQHJDFTQJ-DEOSSOPVSA-N |
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| Molecular Species | BASE |
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| Targets | 311.0 |
|---|
| Bioactivities | 355.0 |
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| Np Likeness Score | -1.9 |
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| Records Key | ['8, INNO-406, NS-187', '9b', 'Bafetinib', 'BAFETINIB', 'BAFETINIB', 'BAFETINIB', 'BAFETINIB', 'Bafetinib (INNO-406)', 'Bafetinib', 'INNO-406', 'Bafetinib', 'EUB0001784a', 'EOS100889', 'EUB0001784a'] |
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| Records Name | ['(S)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide', '4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide', 'Bafetinib', 'BAFETINIB', 'BAFETINIB', 'BAFETINIB', 'BAFETINIB', 'Bafetinib (INNO-406)', 'Bafetinib', 'Bafetinib', '4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide', 'Bafetinib', 'BAFETINIB', 'Bafetinib'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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