Products 654653-93-7

CAS 654653-93-7 appears in our catalog under these names: Bedaquiline Fumarate Impurity 40, (AlphaR,BetaS)-rel-Bedaquiline, >95% (HPLC), rel-Bedaquiline, 97.56%. Offered by: Chemat Brand, TRC, MedChemExpress. Available pack sizes: on request, 10mg, 10 mg, 25 mg, 5 mg, 50 mg.

Bedaquiline Fumarate Impurity 40
Chemat Brand
  • size: on request
  • Variants: 1
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(AlphaR,BetaS)-rel-Bedaquiline, >95% (HPLC)
TRC
  • size: 10mg
  • Variants: 1
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rel-Bedaquiline, 97.56%
MedChemExpress
  • size: 10 mg, 25 mg, 5 mg, 50 mg
  • Variants: 4
from 1359.95
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Structural formula: {0} (CAS {1})

Bedaquiline is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an ATP synthase inhibitor and an antitubercular agent. It is a member of naphthalenes, a member of quinolines, a tertiary alcohol, an aromatic ether, an organobromine compound and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).

Source: ChEBI

Identity
Molecular formulaC32H31BrN2O2
Molecular weight555.5 g/mol
IUPAC name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
InChIKeyQUIJNHUBAXPXFS-XLJNKUFUSA-N
SMILESCN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

Computed by PubChem (NCBI)

Synonyms: Bedaquiline, bedaquilina, bedaquilinum, (alphaR,betaS)-rel-Bedaquiline, Bedaquiline [USAN:INN], C32H31BrN2O2, (aS,bR)-Bedaquiline, BDQ, Bedaquiline [USAN], Bedaquiline Fumarate Impurity 40
Related forms of this compound
(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2S)-4-[bis(trideuteriomethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
Isomers (same molecular formula)
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-2-yl-1-phenylbutan-2-ol C32H31BrN2O2