| BioID | bio2892 |
|---|
| Name | ELAGOLIX SODIUM |
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| ChEMBL ID | CHEMBL502182 |
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| Molecular Formula | C32H29F5N3NaO5 |
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| Molecular Weight | 653.58 |
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| Molecular Weight (Monoisotopic) | 631.2106 |
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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 | ELAGOLIX SODIUM|ELAGOLIX SODIUM SALT|NBI-56418 NA|NBI-56418-NA|ORILISSA|ORLISSA |
|---|
| Smiles | COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] |
|---|
| Inchi | InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1 |
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| Inchi Key | DQYGXRQUFSRDCH-UQIIZPHYSA-M |
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| Molecular Species | ZWITTERION |
|---|
| Targets | 79.0 |
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| Bioactivities | 191.0 |
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| Np Likeness Score | -0.8 |
|---|
| Records Key | ['10b', 'ELAGOLIX SODIUM', 'ELAGOLIX SODIUM', 'NBI-56418 Na', 'EUB0000472aNa', 'EUB0000472aNa', 'EUB0000472aNa', 'EUB0000472aNa', 'EUB0000472aNa', 'EUB0000472aNa'] |
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| Records Name | ['(R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyric Acid Sodium Salt', 'ELAGOLIX SODIUM', 'ELAGOLIX SODIUM', 'Elagolix', 'ELAGOLIX', 'ELAGOLIX', 'ELAGOLIX', 'ELAGOLIX', 'ELAGOLIX', 'ELAGOLIX'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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