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bedaquiline

Properties

Image

Occurences in reactions

MNX_ID

MNXM95692

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₂H₃₁BrN₂O₂

charge

mass

554.15689

reference

chebi:72292

InChIKey

QUIJNHUBAXPXFS-XLJNKUFUSA-N

InChI

InChI=1S/C32H31BrN2O2/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/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

SMILES

COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:72292 chebi:72292	bedaquiline (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol R 207910 R207910 TMC 207 TMC-207 TMC207 bedaquilina bedaquilinum
kegg.drug:D09872 keggD:D09872	Bedaquiline (USAN/INN)
seed.compound:cpd09824 seedM:cpd09824	R207910 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1- yl-1-phenyl-butan-2-ol 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
CHEBI:72706 chebi:72706	bedaquiline(2+) 6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium
keggD:M_D09872 seedM:M_cpd09824	secondary/obsolete/fantasy identifier