Preferred Name | bedaquiline fumarate | |
Synonyms |
6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate R403323 Sirturo (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate] |
|
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. |
|
ID |
http://purl.obolibrary.org/obo/CHEBI_72295 |
|
alternative term |
6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate R403323 Sirturo (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate] |
|
bearer of | ||
charge |
0 |
|
database_cross_reference |
Wikipedia:Bedaquiline CAS:845533-86-0 KEGG:D09873 Patent:WO2008068231 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_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] |
|
has_obo_namespace |
chebi_ontology |
|
has_related_synonym |
6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate R403323 Sirturo |
|
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 |
|
overlaps | ||
prefLabel |
bedaquiline fumarate |
|
RO_0000087 | ||
smiles |
OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |
|
subClassOf |