C36H35BrN2O6

Sirturo

R403323

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate]

6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate

http://purl.obolibrary.org/obo/CHEBI_72295

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.

http://purl.obolibrary.org/obo/CHEBI_33231

http://purl.obolibrary.org/obo/CHEBI_20854

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

bedaquiline fumarate

obo2:CHEBI_72295

bedaquiline fumarate

OC(=O)\\C=C\\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

C36H35BrN2O6

Sirturo

R403323

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate]

6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate

KEGG DRUG:D09873

Wikipedia:Bedaquiline

ChEMBL:1477970

Patent:WO2008068231

Reaxys:18368422

CASRN:845533-86-0

http://purl.obolibrary.org/obo/dinto_000055