loading...| Preferred Name | bedaquiline fumarate | |
| Synonyms |
Sirturo R403323 6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate] |
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| Definitions |
A fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_72295 |
|
| charge |
0 |
|
| database_cross_reference |
CAS:845533-86-0 Patent:WO2008068231 KEGG:D09873 DrugBank:DBSALT000016 Reaxys:18368422 |
|
| definition |
A fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. |
|
| formula |
C36H35BrN2O6 |
|
| has part | ||
| has role | ||
| has_exact_synonym |
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate] |
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| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Sirturo R403323 6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate |
|
| id |
CHEBI:72295 |
|
| in_subset | ||
| inchi |
InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1 |
|
| inchikey |
ZLVSPMRFRHMMOY-WWCCMVHESA-N |
|
| label |
bedaquiline fumarate |
|
| mass |
671.57700 |
|
| monoisotopicmass |
670.16785 |
|
| notation |
CHEBI:72295 |
|
| prefLabel |
bedaquiline fumarate |
|
| smiles |
OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |
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| treeView | ||
| subClassOf |