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The Drug Ontology
Last uploaded:
December 20, 2024
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| Preferred Name | bedaquiline | |
| Synonyms |
1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol bedaquilinum bedaquilina bedaquiline R 207910 R207910 TMC 207 TMC-207 TMC207 (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_72292 |
|
| alternative label |
1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol bedaquilinum bedaquilina bedaquiline R 207910 R207910 TMC 207 TMC-207 TMC207 (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol
|
|
| charge |
0
|
|
| database_cross_reference |
PMID:21877185 DrugBank:DB08903 PMID:38407158 Patent:WO2005117875 PMID:36588483 PMID:21858172 Wikipedia:Bedaquiline PMID:22991970 PMID:19954909 PMID:38011249 PMID:37860115 PMID:38664815 PMID:23089752 PMID:37874928 PMID:22926573 PMID:22332895 PMID:38156185 PMID:23291974 PMID:22126739 PMID:20038615 PMID:22279595 PMID:37536359 PMID:22762423 PMID:22615276 PMID:22155815 PMID:37931639 PMID:37619292 PMID:38481348 PMID:33299175 KEGG:D09872 PMID:22470112 PMID:38345388 PDBeChem:BQ1 PMID:22828481 CAS:654653-93-7 PMID:38115043 PMID:22622957 Patent:WO2006067048 Reaxys:10733008 PMID:18948422 PMID:21659613 PMID:22354303 CAS:843663-66-1 PMID:38043563 Drug_Central:4741 PMID:26601184 PMID:22391540 PMID:38134888
|
|
| definition |
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.
|
|
| formula |
C32H31BrN2O2
|
|
| has characteristic | ||
| has role | ||
| has_exact_synonym |
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol bedaquilinum bedaquilina bedaquiline R 207910 R207910 TMC 207 TMC-207 TMC207
|
|
| has_RxCUI |
1364504
|
|
| id |
CHEBI:72292
|
|
| in_subset | ||
| 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
|
|
| inchikey |
QUIJNHUBAXPXFS-XLJNKUFUSA-N
|
|
| is conjugate base of | ||
| label |
bedaquiline
|
|
| mass |
555.50500
|
|
| monoisotopicmass |
554.15689
|
|
| notation |
CHEBI:72292
|
|
| prefLabel |
bedaquiline
|
|
| smiles |
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_35618 http://purl.obolibrary.org/obo/CHEBI_25477 http://purl.obolibrary.org/obo/CHEBI_26513 http://purl.obolibrary.org/obo/CHEBI_37141 |
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