Crystal structures of salts of bedaquiline

Crystal structures of salts of bedaquiline


Bedaquiline is one of two important new drugs for the treatment of drug-resistant tuberculosis (TB). This paper discusses the crystalline structure of three salts of bedaquiline. Dale K. Purcell, Ph.D. of Chemical Microscopy LLC performed the spectroscopic analyses as reported.

Drug-Resistant TB

Resistance to tuberculosis (TB) drugs is a formidable obstacle to effective TB care and prevention globally. TB remains one of the top 10 causes of death worldwide.  In 2018, the World Health Organization reported the following statistics. 

Studies have shown that it is possible for the TB bacterium to further mutate and become resistant to new drugs such as Bedaquiline. 


Bedaquiline is marketed in the US as the fumarate salt with the trade name Sirturo. The fumarate salt is described in US Patent 8 546 428 (Hegyi et al., 2013). The citrate, sulfate, phosphate, and tartrate salts are described in two other patents (Zvatora, Dammer, Krejcik et al., 2016; Zvatora, Dammer, Ridvan et al., 2016). However, none of these salts has been structurally described in detail.

Reasons for the Study

We undertook this study due to a lack of structural knowledge and even of basic chemical composition of bedaquiline. This frustrates the understanding of the chemical, physical, and physiological properties of the drug and its derivatives.

Funding for this research was provided by: National Science Foundation, Directorate for Mathematical and Physical Sciences (grant No. 1625543 to MZ); Bill and Melinda Gates Foundation (grant No. INV-017799 to SRB).

Study Reprint

This study was recently published in Acta Crystallographica Section C: Structural Chemistry, Volume 76, Part 11, pages 1010-1023. We will gladly send you a copy of this paper. Simply fill out the form below. You will be subscribed to our email ist. You may unsubscribe at any time.

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References and Additional Material


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