Bedaquiline
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
Molecular Identity
Bedaquiline
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID: 5388906
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+).
2D Structure
Properties
C32H31BrN2O2
Molecular Formula
555.50
Molecular Weight
g/mol
554.1569
Exact Mass
Da
7.2
XLogP
Above Lipinski threshold
45.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
715
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Bedaquiline843663-66-1TMC207TMC-207bedaquilinaTMC 207bedaquilinumR-207910R 207910(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-olAIDS-222089CHEBI:722921-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol78846I289YDTXSID80903989
Data from PubChem (NCBI)
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