| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| 250mg | |||
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| Targets |
The primary target of 4-(tert-Butyl)-benzhydroxamic Acid is PqsR (also known as MvfR), a LysR-type transcriptional regulator that controls the production of virulence factors in Pseudomonas aeruginosa. The compound acts as an antagonist of PqsR, binding to the receptor and inhibiting its activity. This prevents the activation of the PQS quorum sensing system, leading to a reduction in the expression of virulence genes. The compound also exhibits dual-target activity against histone deacetylase 1 (HDAC1) in addition to PqsR, due to its hydroxamic acid moiety which is a known pharmacophore for HDAC inhibition.
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| ln Vitro |
4-(tert-Butyl)-benzhydroxamic Acid demonstrates significant in vitro activity against quorum sensing. It inhibits PqsR with IC50 values of 12.5 μM in Escherichia coli and 23.6 μM in Pseudomonas aeruginosa. The compound also effectively reduces the production of the Pseudomonas aeruginosa virulence factor pyocyanin, with an IC50 of 87.2 μM. Its activity against PqsR is concentration-dependent, and the dual-target activity against HDAC1 may contribute to additional anti-virulence or host-modulatory effects. The compound's potency in bacterial systems confirms its utility as a chemical probe for studying PqsR function.
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| ln Vivo |
In vivo data for 4-(tert-Butyl)-benzhydroxamic Acid are not extensively reported in the available literature. As a PqsR antagonist with anti-virulence activity, the compound is expected to reduce bacterial pathogenicity in animal models of Pseudomonas aeruginosa infection. Its ability to inhibit pyocyanin production in vitro suggests that it could attenuate the severity of infections in vivo by reducing the production of this key virulence factor. However, specific in vivo efficacy data, including animal models, dosing regimens, and pharmacokinetic-pharmacodynamic relationships, are not detailed in the available sources and would require further investigation.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 4-(tert-Butyl)-benzhydroxamic Acid typically involve PqsR binding or functional assays. For binding affinity measurements, recombinant PqsR protein or bacterial whole-cell systems expressing PqsR are used. Radiolabeled or fluorescently labeled PQS or synthetic PqsR ligands are employed as probes to measure competitive displacement by the test compound. In functional assays, the compound's ability to inhibit PqsR-mediated gene expression is measured using reporter gene constructs, such as PqsR-responsive promoters fused to luciferase or β-galactosidase, in E. coli or P. aeruginosa backgrounds.
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| Cell Assay |
Cellular assays for 4-(tert-Butyl)-benzhydroxamic Acid are performed in bacterial cultures to assess its effects on quorum sensing and virulence factor production. Pseudomonas aeruginosa cultures are grown in the presence of varying concentrations of the compound, and the production of pyocyanin, a key virulence factor regulated by PqsR, is quantified spectrophotometrically. The compound's ability to inhibit biofilm formation or other PqsR-dependent phenotypes may also be assessed in these cellular assays. The IC50 for pyocyanin inhibition is determined to be 87.2 μM.
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| Animal Protocol |
In vivo animal models for evaluating 4-(tert-Butyl)-benzhydroxamic Acid would typically involve murine models of Pseudomonas aeruginosa infection. In such studies, animals are infected with P. aeruginosa, either locally (e.g., in a wound or lung infection model) or systemically, and then treated with the compound. Endpoints include bacterial burden, survival rates, and levels of virulence factors such as pyocyanin in infected tissues. However, specific experimental protocols and detailed in vivo efficacy data for this compound are not extensively documented in the publicly available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-(tert-Butyl)-benzhydroxamic Acid have not been extensively reported. The compound is soluble in DMSO at ~100 mg/mL (~517.49 mM), which facilitates preparation for both in vitro and in vivo studies. It can be formulated for injection using vehicles such as DMSO, Tween 80, and saline in a 10:5:85 ratio. The compound is stable when stored as a powder at -20°C for up to 3 years and in solution at -80°C for up to 6 months. However, detailed pharmacokinetic parameters including bioavailability, half-life, and clearance are not available in the literature.
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| Toxicity/Toxicokinetics |
Toxicological data for 4-(tert-Butyl)-benzhydroxamic Acid are limited. The compound is classified as a research-use-only chemical and is not intended for human consumption. Hydroxamic acid derivatives are generally known to have metal-chelating properties, which can contribute to both their biological activity and potential toxicity. The compound's dual activity against HDAC1 also raises the possibility of epigenetic effects that could contribute to toxicity at higher concentrations or with prolonged exposure. However, specific toxicological data, including acute toxicity, genotoxicity, and target organ effects, are not reported in the available literature.
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| Additional Infomation |
4-(tert-Butyl)-benzhydroxamic Acid is a research-grade compound not approved for clinical use. Its primary application is in studying bacterial quorum sensing, particularly the PqsR-mediated PQS system in Pseudomonas aeruginosa. The compound is a valuable tool for investigating anti-virulence strategies as an alternative to traditional antibiotics. By inhibiting PqsR, it reduces the production of virulence factors without killing the bacteria, thereby potentially reducing selective pressure for resistance. Its hydroxamic acid moiety also confers HDAC1 inhibitory activity, making it a potential dual-target probe for studying the interplay between bacterial quorum sensing and host epigenetic regulation.
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| Molecular Formula |
C11H15NO2
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|---|---|
| Molecular Weight |
193.2423
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| Exact Mass |
193.11
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| CAS # |
62034-73-5
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| PubChem CID |
21397854
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| Appearance |
White to off-white solid powder
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| LogP |
2.494
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
14
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| Complexity |
200
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C)(C)C1=CC=C(C=C1)C(=O)NO
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| InChi Key |
HVTKRCPHQXJOFW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C11H15NO2/c1-11(2,3)9-6-4-8(5-7-9)10(13)12-14/h4-7,14H,1-3H3,(H,12,13)
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| Chemical Name |
4-tert-butyl-N-hydroxybenzamide
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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 : ~100 mg/mL (~517.49 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 | 5.1749 mL | 25.8746 mL | 51.7491 mL | |
| 5 mM | 1.0350 mL | 5.1749 mL | 10.3498 mL | |
| 10 mM | 0.5175 mL | 2.5875 mL | 5.1749 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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