| Size | Price | Stock | Qty |
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| 25mg |
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| 50mg |
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| 100mg |
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| 250mg |
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| 500mg |
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| 1g | |||
| Other Sizes |
| Targets |
The intended target is hypothesized to be an enzyme involved in glutamate or glutamine metabolism, possibly glutamate synthase (GltB) or glutamine synthetase, based on structural similarity to L-glutamate and L-methionine-S-sulfoximine. However, no direct target binding data (IC50, Ki, etc.) are reported in this paper. [1]
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| ln Vitro |
That compounds JFD01307SC and l-methionine-S-sulfoximine, which share chemical similarity with an essential molecule of M. tuberculosis, inhibited the growth of this organism at micromolar concentrations.[1]
JFD01307SC inhibited the growth of Mycobacterium tuberculosis with a minimum inhibitory concentration (MIC) in the range of 8-16 μg/mL. [1] The susceptibility of an M. tuberculosis strain overexpressing gltB (encoding glutamate synthase) to JFD01307SC was similar to that of the wild-type strain, suggesting that the observed activity may result from a target that is similar to GltB, or that the compound is metabolized into more than one active molecule. [1] |
| Enzyme Assay |
JFD01307SC and l-methionine-S-sulfoximine showed activity against M. tuberculosis, with MICs in the range of 8 to 16 µg/ml and 8 to 12 µg/ml, respectively. To our surprise, we observed the susceptibility of the M. tuberculosis strain overexpressing gltB to the two compounds to be similar to that of the wild-type strain. We hypothesize that the observed activity of JFD01307SC and l-methionine-S-sulfoximine may have resulted from a target that is similar to GltB, or the compounds are metabolized into more than one active molecule. l-Methionine-S-sulfoximine is known to inhibit glutamine synthase in humans and M. tuberculosis (35). Given the structural similarity of glutamine and glutamate and their shared biosynthetic pathway in M. tuberculosis, JFD01307SC and l-methionine-S-sulfoximine may target enzymes involved in glutamine biosynthesis.[1]
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| Cell Assay |
The MIC of JFD01307SC against M. tuberculosis was determined using the broth dilution method. Briefly, 10^5 wild-type M. tuberculosis bacilli (and separately a gltB knock-in strain) were inoculated in 2.5 mL of 7H9 broth without detergent. The compound was added by 2-fold serial dilutions. Cultures were incubated at 37°C and evaluated for granulation (a measure of growth) by visual inspection at 7 and 14 days. For samples with diminished growth compared to a no-drug control, colony-forming units (CFU) were determined. [1]
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| References | |
| Additional Infomation |
JFD01307SC was identified as a mimic of the essential metabolite L-glutamate using a 3-D pharmacophore model (generated with Catalyst in Discovery Studio) that included a negative ionizable, a positive ionizable, and a hydrogen bond acceptor feature. The compound was selected from the Maybridge vendor database after screening with this pharmacophore model. It shares 22% Tanimoto similarity to L-glutamate (calculated using ChemAxon fingerprints in the Collaborative Drug Discovery database). No toxicity, pharmacokinetic, or in vivo data are reported in this paper. [1]
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| Molecular Formula |
C6H11NO4S
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|---|---|
| Molecular Weight |
193.22084
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| Exact Mass |
193.041
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| CAS # |
51070-56-5
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| PubChem CID |
2735704
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| Appearance |
White to off-white solid powder
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| Melting Point |
268-270℃
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| LogP |
0.319
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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 |
3
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| Heavy Atom Count |
12
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| Complexity |
266
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CS(=O)(=O)CC1NCC(=O)O
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| InChi Key |
NLJKAAYXSDTMSI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H11NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)
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| Chemical Name |
2-[(1,1-dioxothiolan-3-yl)amino]acetic acid
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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 : 2~3 mg/mL (10.35 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 | 5.1754 mL | 25.8772 mL | 51.7545 mL | |
| 5 mM | 1.0351 mL | 5.1754 mL | 10.3509 mL | |
| 10 mM | 0.5175 mL | 2.5877 mL | 5.1754 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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