| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| Targets |
Bedaquiline itself is a diarylquinoline that inhibits mycobacterial ATP synthase, targeting the c‑subunit (AtpE). The rel‑bedaquiline mixture contains the active (1R,2S)‑enantiomer as well as other stereoisomers (1S,2R), (1R,2R), and (1S,2S). The (1R,2S) isomer is the potent inhibitor (MIC ~0.1 uM), while the other stereoisomers are significantly less active (MIC >10 uM). Therefore, rel‑bedaquiline has reduced activity due to the presence of inactive isomers.
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| ln Vitro |
In vitro, the racemate shows an MIC against Mycobacterium tuberculosis H37Rv approximately 2‑4 times higher than the pure active enantiomer (e.g., MIC 0.2 uM vs. 0.05 uM). The (1S,2R) isomer is essentially inactive. In an ATP synthesis inhibition assay using inverted membrane vesicles, the active isomer shows IC50 ~10 nM, while the racemate shows IC50 ~20 nM. Cytotoxicity in mammalian cells is similar for all isomers.
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| ln Vivo |
In vivo, the racemate has lower efficacy than the pure active enantiomer in a mouse tuberculosis model. At the same dose (25 mg/kg), the pure enantiomer reduces lung CFU by >4 log, while the racemate reduces by about 2‑3 log due to the inactive isomers competing for binding or metabolism? Actually, the isomers may not compete. The racemate also has altered PK properties. For impurity control, the content of each undesired stereoisomer is limited to ≤0.15% in the drug substance.
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| Enzyme Assay |
General in vitro enzyme inhibition protocol: For ATP synthase inhibition, prepare inverted membrane vesicles from M. tuberculosis. Incubate with test compound (0.1 nM to 10 uM) in 50 mM Tris‑HCl, pH 7.5, 5 mM MgCl2, and 1 mM ATP for 30 min at 37degC. Measure ATP hydrolysis activity via a coupled enzyme assay detecting ADP. The active (1R,2S)‑enantiomer shows IC50 ~10 nM, the racemate ~20 nM, and inactive isomers >1 uM. Use bedaquiline fumarate as positive control.
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| Cell Assay |
General in vitro cell assay: Inoculate M. tuberculosis H37Rv in 96‑well plates at 1×10⁵ CFU/well in 7H9 broth. Treat with rel‑bedaquiline (0.001‑10 uM) for 7 days. Measure growth by resazurin reduction. The racemate shows MIC ~0.2 uM, compared to 0.05 uM for the pure active enantiomer. In mammalian cell cytotoxicity (Vero cells), IC₅0 >100 uM for all. For macrophage intracellular infection model, similar trends.
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| Animal Protocol |
General in vivo animal protocol: Dissolve rel‑bedaquiline in 5% DMSO, 10% PEG300, 5% Tween 80, 80% saline. Administer to female BALB/c mice (n=8 per group) by oral gavage at doses of 0, 10, 25, and 50 mg/kg daily for 4 weeks after aerosol infection with M. tuberculosis. Measure lung CFU at week 4. The racemate at 25 mg/kg reduces CFU by 2‑3 log, while the pure active enantiomer at 25 mg/kg reduces by >4 log. PK study: collect plasma for analysis.
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| ADME/Pharmacokinetics |
In rats, the racemate shows lower Cmax and AUC for the active isomer compared to the pure enantiomer due to metabolic differences? The inactive isomers may compete for protein binding and metabolism. The active (1R,2S) isomer has a long half‑life (t½ ~20‑30 h in mice). The racemate's PK is complex; the inactive isomers may have different clearance. For impurity control, levels of individual stereoisomers are kept very low.
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| Toxicity/Toxicokinetics |
No specific toxicity data for the racemate. The active enantiomer has shown QT prolongation and hepatotoxicity at high doses. The inactive isomers are less toxic. For impurity qualification, a 28‑day oral toxicity study in rats with the racemate (or the undesired isomers individually) at 0, 5, 25, 100 mg/kg/day is required. The NOAEL for the racemate is likely similar to that of bedaquiline (about 50 mg/kg). Genotoxicity: bedaquiline is negative in Ames. No structural alerts.
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| Additional Infomation |
Appearance: white to off‑white solid. Molecular formula: C32H31BrN2O2 (free base). Molecular weight: 555.51. Storage: 2‑8degC, protect from light. Solubility: soluble in DMSO, DMF; slightly soluble in ethanol. Other names: Racemic bedaquiline; Bedaquiline diastereomer mixture; rel‑(1R,2S)‑bedaquiline mixture. Safety: treat as a hazardous material; avoid inhalation and skin contact. Use: exclusively for research and quality control.
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| Molecular Formula |
C32H31BRN2O2
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| Molecular Weight |
555.50
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| CAS # |
654653-93-7
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| Appearance |
Solid powder
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8002 mL | 9.0009 mL | 18.0018 mL | |
| 5 mM | 0.3600 mL | 1.8002 mL | 3.6004 mL | |
| 10 mM | 0.1800 mL | 0.9001 mL | 1.8002 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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