| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
InhA (enoyl-ACP reductase) from Mycobacterium tuberculosis. InhA-IN-2 is a direct inhibitor of the M. tuberculosis enoyl-ACP reductase InhA, with an IC50 of 0.31 microM. Unlike isoniazid, InhA-IN-2 does not require activation by the catalase peroxidase KatG, making it effective against isoniazid-resistant strains that have mutations in KatG. By inhibiting InhA, it blocks the synthesis of mycolic acids, essential components of the mycobacterial cell wall, leading to bacterial growth inhibition.
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| ln Vitro |
In Mycobacterium tuberculosis H37Ra[1], InhA-IN-2 (compound 23) (200 µM, 48 hours) inhibits mycolic acid production (33% growth suppression).
InhA-IN-2 (compound 23) directly inhibits InhA enzyme activity with an IC50 of 0.31 microM in biochemical assays. In M. tuberculosis H37Ra cultures, InhA-IN-2 at 200 microM for 48 hours inhibits mycolic acid production, achieving 33% growth suppression. The compound shows significant bioactivity against M. tuberculosis by inhibiting both the InhA enzyme and the growth of M. tuberculosis H37Ra. Its IC50 of 0.31 microM indicates potent enzyme inhibition. |
| ln Vivo |
No in vivo activity data for InhA-IN-2 are provided in the reference sources. As an anti-tuberculosis compound, in vivo studies would likely involve mouse models of M. tuberculosis infection (e.g., aerosol challenge model), with the compound administered orally or intraperitoneally daily for 4-8 weeks, and bacterial burden measured in lungs and spleens.
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| Enzyme Assay |
Not explicitly detailed in reference sources. A typical InhA enzyme inhibition assay involves incubating purified recombinant M. tuberculosis InhA with NADH and the substrate trans-2-dodecenoyl-CoA. InhA-IN-2 is added at various concentrations. The reaction is monitored by measuring the decrease in absorbance at 340 nm due to NADH oxidation over 10-30 minutes at 25degC. The IC50 (0.31 microM) is calculated from the dose-response curve.
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| Cell Assay |
Not explicitly detailed in reference sources. A cell-based M. tuberculosis growth inhibition assay is performed in 7H9 broth. M. tuberculosis H37Ra is incubated with InhA-IN-2 at 200 microM for 48 hours. Mycolic acid production is measured by radiolabeling with [1,2-14C]acetate, extracting lipids, and analyzing by TLC. Bacterial growth is assessed by measuring CFU counts or optical density at 600 nm.
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| Animal Protocol |
No animal experimental protocols for InhA-IN-2 are provided in the reference sources. A standard in vivo efficacy study for anti-TB compounds uses a BALB/c mouse model infected with M. tuberculosis H37Rv via aerosol. Mice are treated daily with InhA-IN-2 by oral gavage for 4-8 weeks. The primary endpoint is the reduction of bacterial CFU counts in lungs and spleen compared to untreated controls. Secondary endpoints include survival, histopathology, and relapse rates.
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| ADME/Pharmacokinetics |
InhA-IN-2 has a molecular weight of 366.89 and formula C16H15ClN2O2S2. It is a direct InhA inhibitor that does not require activation by KatG. Solubility information is not detailed in reference sources, but the compound is likely soluble in DMSO. Storage should be at -20degC as powder. For biological assays, stock solutions in DMSO are typically prepared and diluted in appropriate buffers.
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| Toxicity/Toxicokinetics |
No toxicity data for InhA-IN-2 are provided in the reference sources. As an anti-tuberculosis compound, safety would be a critical consideration for therapeutic development. The compound directly inhibits InhA, a target specific to mycobacteria, which may minimize off-target toxicity in human cells. However, comprehensive toxicology studies are needed.
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| References | |
| Additional Infomation |
InhA-IN-2 is a research compound and not yet approved for clinical use. It is a valuable tool for studying InhA biology and for validating direct InhA inhibition as a strategy for treating drug-resistant tuberculosis, particularly isoniazid-resistant strains with KatG mutations. By directly targeting InhA, this compound may overcome a major mechanism of isoniazid resistance, making it a promising candidate for further development.
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| Molecular Formula |
C16H15CLN2O2S2
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|---|---|
| Molecular Weight |
366.89
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| Exact Mass |
366.026
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| CAS # |
2428737-43-1
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| PubChem CID |
146020572
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
3.6
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
23
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| Complexity |
511
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC=CC(=C3)CN
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| InChi Key |
OMVVAHZLDYMIPY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3
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| Chemical Name |
N-[3-(aminomethyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
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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 | 2.7256 mL | 13.6281 mL | 27.2561 mL | |
| 5 mM | 0.5451 mL | 2.7256 mL | 5.4512 mL | |
| 10 mM | 0.2726 mL | 1.3628 mL | 2.7256 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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