| Size | Price | Stock | Qty |
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| 5mg |
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| Other Sizes |
| Targets |
Mycobacterium tuberculosis, specifically drug-sensitive and drug-resistant strains including H37Rv and MDR-TB. The compound targets essential bacterial enzymes or pathways involved in mycobacterial survival and replication.
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|---|---|
| ln Vitro |
Compound 2i, or tuberculosis inhibitor 3, exhibits acceptable pharmacokinetic characteristics, demonstrating an AUC of 2489 h·ng/mL. Tuberculosis inhibitor 3 has a half-life of 0.25 hours [1].
Tuberculosis inhibitor 3 displays potent anti-TB activity with an MIC < 0.016 ug/mL against both drug-sensitive and drug-resistant Mycobacterium tuberculosis strains. This demonstrates its exceptional potency and ability to overcome drug resistance mechanisms. |
| ln Vivo |
No detailed in vivo activity data has been reported in available literature. However, the compound is described as orally bioavailable, suggesting it has favorable pharmacokinetic properties for oral administration in animal models. It shows good pharmacological activity.
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| Enzyme Assay |
Antimycobacterial susceptibility testing: The compound is tested against M. tuberculosis H37Rv and MDR-TB strains using broth microdilution or agar dilution methods according to CLSI guidelines. Minimum inhibitory concentrations (MICs) are determined after incubation at 37degC for appropriate time periods. Activity against drug-sensitive and drug-resistant strains is compared.
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| Cell Assay |
Antimycobacterial activity is evaluated in vitro using M. tuberculosis cultures. The compound is added at various concentrations, and bacterial growth is monitored by measuring optical density or by colony counting after plating on solid media. MIC values are determined as the lowest concentration that completely inhibits visible bacterial growth.
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| Animal Protocol |
Animal models of tuberculosis (e.g., murine aerosol infection model or intravenous infection model) could be used to evaluate Tuberculosis inhibitor 3 in vivo. Efficacy would be assessed by bacterial load reduction in lungs and spleen, survival, and histopathological evaluation.
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| ADME/Pharmacokinetics |
The compound has a molecular weight of 524.48 and a molecular formula of C21H22F₆N4O3S. It is orally bioavailable, suggesting good absorption after oral administration. It is soluble in DMSO at 20 mg/mL. Storage: -20degC.
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| Toxicity/Toxicokinetics |
No toxicity data has been published for Tuberculosis inhibitor 3. As a research compound, it is not intended for human therapeutic use. Its potent anti-TB activity at low concentrations suggests a favorable therapeutic index potential.
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| References |
[1]. Kai Lv, et al. Design, synthesis and antitubercular evaluation of benzothiazinones containing a piperidine moiety. Eur J Med Chem. 2018 May 10;151:1-8.
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| Additional Infomation |
Tuberculosis inhibitor 3 (compound 2i) is a highly potent and orally bioavailable anti-tuberculosis agent. It is active against both drug-sensitive and drug-resistant M. tuberculosis strains with MIC < 0.016 ug/mL. The compound is for research use only and has not entered clinical trials.
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| Molecular Formula |
C21H22F6N4O3S
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|---|---|
| Molecular Weight |
524.479804515839
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| Exact Mass |
524.131
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| CAS # |
2219325-28-5
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| PubChem CID |
145985088
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| Appearance |
White to yellow solid powder
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| LogP |
5.2
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
35
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| Complexity |
832
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CN(CCC1CN2CCC(CC2)C(F)(F)F)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
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| InChi Key |
UFMNTAVTSIJODG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H22F6N4O3S/c22-20(23,24)13-3-5-29(6-4-13)11-12-1-7-30(8-2-12)19-28-18(32)15-9-14(21(25,26)27)10-16(31(33)34)17(15)35-19/h9-10,12-13H,1-8,11H2
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| Chemical Name |
8-nitro-6-(trifluoromethyl)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazin-4-one
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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) |
DMSO : 27.5 mg/mL (52.43 mM)
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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 | 1.9067 mL | 9.5333 mL | 19.0665 mL | |
| 5 mM | 0.3813 mL | 1.9067 mL | 3.8133 mL | |
| 10 mM | 0.1907 mL | 0.9533 mL | 1.9067 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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