Mtb ATP synthase-IN-1
Based on 1 Customer Validation
Mtb ATP synthase-IN-1 (compound 6ab) is a potent Mycobacterium tuberculosis (Mtb) ATP synthase inhibitor, with MIC of 0.452-0.499 μg/mL against Mtb. Mtb ATP synthase-IN-1 has good metabolic stability, low cytotoxicity (Vero IC50 > 64 μg/mL), and acceptable oral bioavailability. Mtb ATP synthase-IN-1 can be used for researching anti-mycobacterium.
For research use only. We do not sell to patients.
- Purity : 98.15%
- CAS No.: 2642394-38-3
- Formula: C17H13N3O4
- Molecular Weight:323.30
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Storage:Powder -20°C, 3 years , 4°C, 2 years ; In solvent -80°C, 6 months , -20°C, 1 month
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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Biological Activity
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Chemical Information
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Solvent & Solubility
- Protocols
- Purity & Documentation
- References
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Help & FAQs
Biological Activity
Description
IC50 & Target
MIC: 0.452-0.499 μg/mL (Mtb)[1]
Cellular Effect
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Cell Line
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Type | Value | Description | References |
|---|---|---|---|---|
| Vero | IC50 |
>64 μg/mL
Compound: 6ab
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Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
Cytotoxicity against African green monkey Vero cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
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[PMID: 32927218] |
In Vivo
Pharmacokinetic Parameters of Mtb ATP synthase-IN-1 in male CD-1 mouse[1].
| PO (50 mg/kg) | IV (5 mg/kg) | |
| Cmax (ng/mL) | 1333 | 1241 |
| Tmax (h) | 0.83 | |
| T1/2 (h) | 0.51 | 0.33 |
| AUC0-t (ng/mL·h) | 2197 | 1667 |
| AUC0-∞ (ng/mL·h) | 2198 | 1672 |
| MRT0-∞ (ng/mL) | 1.36 | 0.28 |
| CL (mL/min/kg) | 51.4 | |
| F (%) | 13.1 |
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
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Animal Model:Male CD-1 mouse[1]
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Dosage:50 and 5 mg/kg
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Administration:50 mg/kg for PO, 5 mg/kg for IV; single dosage (Pharmacokinetics Analysis)
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Result:Exhibited good metabolic stability and acceptable oral bioavailability.
Chemical Information
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CAS No. 2642394-38-3
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Appearance Solid
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Molecular Weight 323.30
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Formula C17H13N3O4
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Color Off-white to light brown
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SMILES
O=C1C(C(NC2=CC=C3OCOC3=C2)=C1NCC4=NC=CC=C4)=O
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Shipping
Room temperature in continental US; may vary elsewhere.
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Storage
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Solvent & Solubility
In Vitro:
DMSO : 125 mg/mL (386.64 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
In Vivo:
Select the appropriate dissolution method based on your experimental animal and administration route.
- For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
- To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for In Vivo experiments, it is recommended to prepare freshly and use it on the same day.
- The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.
Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 2.08 mg/mL (6.43 mM); Clear solution
This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
In Vivo Dissolution Calculator
Please enter the basic information of animal experiments:
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Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.
Please enter your animal formula composition:
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%DMSO +
Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
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%+
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+%Tween-80 + +
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%Saline +
The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).
Working solution concentration: 0.22 mg/mL
Method for preparing stock solution: mg drug dissolved in μL DMSO. Stock solution concentration: mg/mL.
1. Take μL DMSO stock solution;
2. Add μL .
μL , mix evenly;
3. Then add μL Tween 80, mix evenly;
4. Then add μL
Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.
Protocols
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Cell Cytotoxicity Assay
Cytotoxicity assays are usually based on the assessment of cell membrane damage, which can also be indirectly detected by measuring cell viability. Detection methods include MTT assay, CKK-8 assay, LDH assay and ATP assay, etc.
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Mammalian live/dead viability and cytotoxicity staining
Live/dead viability and cytotoxicity staining assays are based on the simultaneous detection of intracellular esterase activity in metabolically active (viable) cells and membrane integrity loss in non-viable cells. In commonly used dual-staining approaches, membrane-permeant fluorogenic substrates are converted by intracellular esterases into fluorescent products in live cells, while impermeant DNA-binding dyes selectively enter cells with compromised plasma membranes and label nucleic acids in dead or dying cells, enabling discrimination between viable and non-viable populations by fluorescence microscopy or flow cytometry.
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Protocol for Pharmacokinetic Study
Pharmacokinetic studies quantify how an organism handles a drug over time through absorption, distribution, metabolism, and excretion, and the core experimental readout is the concentration-time profile of parent drug and, when relevant, metabolites in biological matrices such as plasma, whole blood, urine, bile, or tissue. Pharmacokinetic analysis links dose, route, exposure, clearance, half-life, distribution, bioavailability, and systemic exposure to drug efficacy and toxicity hypotheses rather than measuring a signaling pathway directly. The literature links pharmacokinetics to drug-development phenotypes by showing that drug metabolism and pharmacokinetics influence compound progression, exposure-response interpretation, safety margins, dosing strategy, and failure risk during discovery and development. DMPK science contributes to compound optimization by integrating physicochemical properties, in vitro metabolism, transporter behavior, in vivo exposure, and pharmacodynamic contex
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Cell Viability Determination by MTT Colorimetric Assay
The following protocol uses the MTT colorimetric assay as a classic literature-established method for assessing cell viability/metabolic activity in cultured mammalian cells. MTT[3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] is reduced by metabolically active cells to a colored formazan product; the amount of formazan is quantified spectrophotometrically and provides an indirect measure of metabolically active viable cells. Importantly, MTT reduction reflects cellular oxidoreductase/metabolic activity rather than an absolute direct count of living cells, so changes in cellular metabolism can alter the signal independently of cell number.
Purity & Documentation
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Data Sheet (286 KB)
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SDS (251 KB)
- English - EN (251 KB)
- Français - FR (251 KB)
- Deutsch - DE (251 KB)
- Norwegian - NO (251 KB)
- Español - ES (251 KB)
- Swedish - SV (251 KB)
- Italian - IT (251 KB)
- Korean - KR (251 KB)
- Portuguese - PT (251 KB)
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Handling Instructions (2659 KB)
References
Complete Stock Solution Preparation Table
Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.
| Optional Solvent | Concentration Solvent Mass | 1 mg | 5 mg | 10 mg | 25 mg |
|---|---|---|---|---|---|
| DMSO | 1 mM | 3.0931 mL | 15.4655 mL | 30.9310 mL | 77.3276 mL |
| 5 mM | 0.6186 mL | 3.0931 mL | 6.1862 mL | 15.4655 mL | |
| 10 mM | 0.3093 mL | 1.5466 mL | 3.0931 mL | 7.7328 mL | |
| 15 mM | 0.2062 mL | 1.0310 mL | 2.0621 mL | 5.1552 mL | |
| 20 mM | 0.1547 mL | 0.7733 mL | 1.5466 mL | 3.8664 mL | |
| 25 mM | 0.1237 mL | 0.6186 mL | 1.2372 mL | 3.0931 mL | |
| 30 mM | 0.1031 mL | 0.5155 mL | 1.0310 mL | 2.5776 mL | |
| 40 mM | 0.0773 mL | 0.3866 mL | 0.7733 mL | 1.9332 mL | |
| 50 mM | 0.0619 mL | 0.3093 mL | 0.6186 mL | 1.5466 mL | |
| 60 mM | 0.0516 mL | 0.2578 mL | 0.5155 mL | 1.2888 mL | |
| 80 mM | 0.0387 mL | 0.1933 mL | 0.3866 mL | 0.9666 mL | |
| 100 mM | 0.0309 mL | 0.1547 mL | 0.3093 mL | 0.7733 mL |
Mtb ATP synthase-IN-1 Related Classifications
HY-146388 Related Classifications
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