| BioID | bio3166 |
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| Name | QUINUPRISTIN/DALFOPRISTIN |
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| ChEMBL ID | CHEMBL3137691 |
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| Molecular Formula | C87H117N13O19S2 |
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| Molecular Weight | 1713.1 |
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| Molecular Weight (Monoisotopic) | 1711.803 |
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| Type | Unknown |
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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 | QUINUPRISTIN/DALFOPRISTIN|Quinupristin/Dalfopristin|SYNERCID|Synercid |
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| Smiles | CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O |
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| Inchi | InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35+,37-,38+,39+,40+,43-,44+,45+;24-,25-,28-,31-,32-/m11/s1 |
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| Inchi Key | PPKJUHVNTMYXOD-PZGPJMECSA-N |
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| Molecular Species | None |
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| Targets | 7.0 |
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| Bioactivities | 38.0 |
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| Np Likeness Score | None |
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| Records Key | ['Quinupristin/Dalfopristin (QPR/DPR)', 'Quinupristin-dalfopristin', 'QUINUPRISTINE AND DALFOPRISTINE', 'Synercid', 'QUINUPRISTIN/DALFOPRISTIN', 'QUINUPRISTIN/DALFOPRISTIN', 'QUINUPRISTIN/DALFOPRISTIN'] |
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| Records Name | ['3-Hydroxy-pyridine-2-carboxylic acid [25-(1-aza-bicyclo[2.2.2]oct-3-ylsulfanylmethyl)-3-(4-dimethylamino-benzyl)-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaaza-tricyclo[20.4.0.0*6,10*]hexacos-15-yl]-amide with (12E,17E,19E)-(6R,10R,11R,21S)-6-(2-Diethylamino-ethanesulfonyl)-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triaza-tricyclo[23.2.1.0*3,7*]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetraone', 'Quinupristin-dalfopristin', 'QUINUPRISTINE AND DALFOPRISTINE', 'Synercid', 'QUINUPRISTIN/DALFOPRISTIN', 'QUINUPRISTIN/DALFOPRISTIN', 'QUINUPRISTIN/DALFOPRISTIN'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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