| BioID | bio3234 |
|---|
| Name | UBROGEPANT |
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| ChEMBL ID | CHEMBL2364638 |
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| Molecular Formula | C29H26F3N5O3 |
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| Molecular Weight | 549.55 |
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| Molecular Weight (Monoisotopic) | 549.1988 |
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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 | MK-1602|UBRELVY|UBROGEPANT|UBROGEPANT ANHYDROUS|Ubrogepant |
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| Smiles | C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F |
|---|
| Inchi | InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1 |
|---|
| Inchi Key | DDOOFTLHJSMHLN-ZQHRPCGSSA-N |
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| Molecular Species | NEUTRAL |
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| Targets | 3.0 |
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| Bioactivities | 4.0 |
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| Np Likeness Score | -0.41 |
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| Records Key | ['UBROGEPANT', 'Ubrogepant', 'UBROGEPANT', 'Example 1', '25; MK-1602', 'UBROGEPANT', 'UBROGEPANT'] |
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| Records Name | ['UBROGEPANT', 'Ubrogepant', 'UBROGEPANT', (6S)-N-[(3S,5S,6R)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide", 'Ubrogepant', 'UBROGEPANT', 'UBROGEPANT']" |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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