| BioID | bio2954 |
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| Name | RELCOVAPTAN |
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| ChEMBL ID | CHEMBL419667 |
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| Molecular Formula | C28H27Cl2N3O7S |
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| Molecular Weight | 620.51 |
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| Molecular Weight (Monoisotopic) | 619.0947 |
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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 | Relcovaptan|SR 49059|SR-49059|SR49059|TDI 0134|TDI-0134 |
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| Smiles | COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC |
|---|
| Inchi | InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1 |
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| Inchi Key | CEBYCSRFKCEUSW-NAYZPBBASA-N |
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| Molecular Species | NEUTRAL |
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| Targets | 84.0 |
|---|
| Bioactivities | 217.0 |
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| Np Likeness Score | -0.46 |
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| Records Key | ['RELCOVAPTAN', '2, (SR-49059)', 'SR-49059', 'SID26753276', 'SR-49059', 'SID50105680', '1', '46, SR-49059', 'relcovaptan', 'RELCOVAPTAN', 'RELCOVAPTAN', '12, SR 49059', 'relcovaptan', 'EUB0000389a', 'COVC-2286517926', 'relcovaptan', 'EUB0000389a', 'EUB0000389a', 'EUB0000389a', 'EUB0000389a'] |
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| Records Name | ['RELCOVAPTAN', '1-[5-Chloro-3-(2-chloro-phenyl)-1-(3,4-dimethoxy-benzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-pyrrolidine-2-carboxylic acid amide', '(S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenylsulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide', 'SID26753276', '(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-pyrrolidine-2-carboxamide', 'SID50105680', 'Relcovaptan', '(S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenylsulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide', 'relcovaptan', 'RELCOVAPTAN', 'RELCOVAPTAN', '(S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenylsulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide', 'relcovaptan', 'RELCOVAPTAN', 'RELCOVAPTAN', 'relcovaptan', 'RELCOVAPTAN', 'RELCOVAPTAN', 'RELCOVAPTAN', 'RELCOVAPTAN'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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