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Bedaquiline

Synopsis, Chemistry

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Also known as: 845533-86-0, Bedaquiline (fumarate), Sirturo, R403323, Bedaquiline fumarate [usan], P04qx2c1a5

Molecular Formula

C₃₆H₃₅BrN₂O₆

Molecular Weight

671.6 g/mol

InChI Key

ZLVSPMRFRHMMOY-WWCCMVHESA-N

FDA UNII

P04QX2C1A5

1 2D Structure

Bedaquiline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(E)-but-2-enedioic acid

2.1.2 InChI

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

2.1.3 InChI Key

ZLVSPMRFRHMMOY-WWCCMVHESA-N

2.1.4 Canonical SMILES

CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN(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.C(=C/C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

P04QX2C1A5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1r,2s)-1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol

2. Aids-222089

3. Aids222088

4. Bedaquiline

5. R207910

6. Tmc207

2.3.2 Depositor-Supplied Synonyms

1. 845533-86-0

2. Bedaquiline (fumarate)

3. Sirturo

4. R403323

5. Bedaquiline Fumarate [usan]

6. P04qx2c1a5

7. Chebi:72295

8. 845533-86-0 (fumarate)

9. R-403323

10. R 403323

11. Unii-p04qx2c1a5

12. (1r,2s)-1-(6-bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol Fumarate

13. Bedaquilinefumarate

14. Sirturo (tn)

15. Chembl2105700

16. Schembl20496928

17. Bedaquiline Fumarate [mi]

18. Bedaquiline Fumarate; R403323

19. Bedaquiline Fumarate (jan/usan)

20. Bedaquiline Fumarate [jan]

21. Dtxsid401004837

22. Ex-a2647

23. Hy-14881a

24. S4854

25. Bedaquiline Fumarate [who-dd]

26. Ccg-270358

27. Ac-28750

28. As-57710

29. Bedaquiline Fumarate [orange Book]

30. D09873

31. R403323;tmc207 Fumarate;r207910 Fumarate

32. Q27139886

33. (1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol Bis[(2z)-but-2-enedioate]

34. (1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1- Phenylbutan-2-ol (2e)-but-2-enedioate Salt (1:1)

35. (1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol Fumarate

36. (1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;(e)-but-2-enedioic Acid

37. 3-quinolineethanol, 6-bromo-.alpha.-(2-(dimethylamino)ethyl)-2-methoxy-.alpha.-1-naphthalenyl-.beta.-phenyl-, (.alpha.s,.beta.r)-, (2e)-2-butenedioate (1:1) (salt)

38. 3-quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl- -phenyl-, (s,r)-, (2e)-2-butenedioate (1:1) (salt)

39. 6-bromo-3-[(1r,2s)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2e)-but-2-enedioate

2.4 Create Date

2008-06-23

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₅BrN₂O₆
Molecular Weight	671.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	670.16785 g/mol
Monoisotopic Mass	670.16785 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Sirturo is indicated for use as part of an appropriate combination regimen for pulmonary multidrug resistant tuberculosis (MDR TB) in adults and adolescent patients (12 years to less than 18 years of age and weighing at least 30 kg) when an effective treatment regimen cannot otherwise be composed for reasons of resistance or tolerability. Consideration should be given to official guidance on the appropriate use of antibacterial agents.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antitubercular Agents

Drugs used in the treatment of tuberculosis. They are divided into two main classes: "first-line" agents, those with the greatest efficacy and acceptable degrees of toxicity used successfully in the great majority of cases; and "second-line" drugs used in drug-resistant cases or those in which some other patient-related condition has compromised the effectiveness of primary therapy. (See all compounds classified as Antitubercular Agents.)

5.2 FDA Pharmacological Classification

5.2.1 Pharmacological Classes

Diarylquinolines [CS]; Diarylquinoline Antimycobacterial [EPC]

5.3 ATC Code

J04AK05