| Size | Price | Stock | Qty |
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| 5mg |
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| Targets |
Aminoacyl tRNA synthetase-IN-1 targets bacterial aminoacyl tRNA synthetases (aaRS), specifically the editing domain of leucyl-tRNA synthetase (LeuRS). aaRS enzymes are essential for protein synthesis as they catalyze the attachment of amino acids to their cognate tRNAs. By inhibiting LeuRS, the compound disrupts protein synthesis in bacteria. The editing domain is responsible for proofreading and correcting mischarged tRNAs, making it an attractive target for antibacterial drug development. This mechanism underlies the compound's antibacterial activity.
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| ln Vitro |
In vitro, Aminoacyl tRNA synthetase-IN-1 is a bacterial aminoacyl tRNA synthetase (aaRS) inhibitor. It specifically targets the editing domain of leucyl-tRNA synthetase (LeuRS). By inhibiting aaRS activity, the compound blocks protein synthesis in bacteria, making it a potential antibacterial agent. Its inhibitory activity is typically assessed in enzymatic assays using recombinant LeuRS and tRNA substrates. The compound's selectivity for bacterial aaRS over mammalian aaRS is an important feature for its potential as an antibacterial.
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| ln Vivo |
In vivo studies of Aminoacyl tRNA synthetase-IN-1 are limited, as it is primarily used as a research tool in biochemical assays. However, given its inhibition of bacterial aaRS, the compound may have potential for in vivo efficacy studies in animal models of bacterial infections. Further studies are needed to evaluate its pharmacokinetic properties, bioavailability, and efficacy in vivo. The compound's ability to inhibit protein synthesis in bacteria suggests it could be developed as an antibacterial agent.
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| Enzyme Assay |
For in vitro enzyme/receptor binding assays, Aminoacyl tRNA synthetase-IN-1 is evaluated using aminoacylation assays that measure the attachment of leucine to tRNA by LeuRS. The compound is incubated with recombinant LeuRS enzyme, leucine, ATP, and tRNA at various concentrations. LeuRS activity is quantified by measuring the formation of leucyl-tRNA using radiometric or fluorescence-based methods. IC₅0 values are determined from dose-response curves. The compound's binding to the editing domain can be assessed using biophysical methods such as surface plasmon resonance.
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| Cell Assay |
For in vitro cellular experiments, Aminoacyl tRNA synthetase-IN-1 is tested in bacterial cells to evaluate its effects on protein synthesis and cell growth. Bacteria are cultured in appropriate media and treated with various concentrations of the compound. Protein synthesis is measured by incorporation of radiolabeled amino acids or by using reporter systems. Bacterial growth is monitored by measuring optical density or colony-forming units. The compound's selectivity for bacterial versus mammalian cells can be assessed in parallel using mammalian cell lines.
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| Animal Protocol |
For in vivo animal experiments, Aminoacyl tRNA synthetase-IN-1 can be administered to animals via various routes including oral gavage, intravenous injection, or intraperitoneal injection, depending on its solubility and pharmacokinetic properties. The compound's efficacy can be evaluated in animal models of bacterial infections. Typical dosing regimens may range from 1 to 50 mg/kg. Bacterial load, survival, and inflammatory markers are assessed. Pharmacodynamic markers such as inhibition of protein synthesis are measured in tissues.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Aminoacyl tRNA synthetase-IN-1 are not extensively characterized in the literature. As a small molecule with a molecular weight of 459.48, it may have reasonable bioavailability and tissue distribution. The compound's solubility in water and organic solvents would influence its pharmacokinetic profile. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's metabolism and excretion pathways remain to be fully characterized.
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| Toxicity/Toxicokinetics |
Toxicological data for Aminoacyl tRNA synthetase-IN-1 are limited, as it is primarily a research tool. As an aaRS inhibitor that targets protein synthesis, its toxicity would depend on its selectivity for bacterial versus mammalian aaRS. Inhibition of mammalian aaRS could have significant effects on protein synthesis and cell viability. Comprehensive toxicology studies including cytotoxicity screening and selectivity profiling would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
Aminoacyl tRNA synthetase-IN-1 is a research compound used to study aaRS biology and develop antibacterial agents. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is a bacterial aaRS inhibitor that targets the editing domain of leucyl-tRNA synthetase (LeuRS).
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| Molecular Formula |
C16H25N7O7S
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|---|---|
| Molecular Weight |
459.47740149498
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| Exact Mass |
459.153
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| CAS # |
219931-45-0
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| PubChem CID |
10095725
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| Appearance |
White to off-white solid powder
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| LogP |
-2
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
12
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
31
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| Complexity |
738
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| Defined Atom Stereocenter Count |
6
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| SMILES |
S(NC([C@H]([C@@H](C)CC)N)=O)(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O
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| InChi Key |
ADKZHDGLJXVNIT-VBJYJYTRSA-N
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| InChi Code |
InChI=1S/C16H25N7O7S/c1-3-7(2)9(17)15(26)22-31(27,28)29-4-8-11(24)12(25)16(30-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
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| Chemical Name |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate
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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 : ~65 mg/mL (~141.46 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.08 mg/mL (2.35 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.08 mg/mL (2.35 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 1.08 mg/mL (2.35 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1764 mL | 10.8819 mL | 21.7637 mL | |
| 5 mM | 0.4353 mL | 2.1764 mL | 4.3527 mL | |
| 10 mM | 0.2176 mL | 1.0882 mL | 2.1764 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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