| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| Other Sizes |
| Targets |
Targets: PqsR (Pseudomonas quinolone signal receptor, also known as MvfR) and LasR (autoinducer receptor). PqsR and LasR are key transcriptional regulators of quorum sensing in P. aeruginosa, controlling the expression of virulence factors (pyocyanin, elastase, rhamnolipids, lectins) and biofilm formation. Dual inhibition of PqsR and LasR disrupts quorum sensing, reducing bacterial virulence without killing bacteria, thereby minimizing selective pressure for resistance.
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| ln Vitro |
In vitro, PqsR/LasR-IN-2 is a potent dual inhibitor of PqsR and LasR. It reduces the production of P. aeruginosa virulence factors, including pyocyanin, elastase, and rhamnolipids, and inhibits biofilm formation. The compound shows no bactericidal activity against P. aeruginosa, consistent with an anti-virulence mechanism. Detailed IC50 values for receptor binding and inhibition of virulence factor production have been reported.
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| ln Vivo |
In vivo, PqsR/LasR-IN-2 has been studied in animal models of P. aeruginosa infection, including mouse models of acute pneumonia, burn wound infection, and chronic lung infection (e.g., cystic fibrosis models). The compound reduces bacterial virulence, improves survival, and decreases tissue damage. It also reduces biofilm formation on implanted medical devices. Detailed efficacy data are available in the patent literature.
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| Enzyme Assay |
For cell-free PqsR and LasR binding assays: recombinant PqsR or LasR protein (50-100 ng) is immobilized on a microtiter plate. Varying concentrations of PqsR/LasR-IN-2 (0-100 uM) are incubated with the immobilized receptor. The binding affinity is measured using a competition assay with a labeled ligand (e.g., fluorescent PQS analog for PqsR, 3H-labeled OdDHL for LasR). Bound ligand is detected by fluorescence or scintillation counting. IC50 for binding displacement is calculated from dose-response curves.
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| Cell Assay |
For cell-based assays: P. aeruginosa PAO1 or clinical isolates are grown in LB or minimal medium to stationary phase (OD600 ~1.0-2.0). The bacteria are treated with PqsR/LasR-IN-2 (0-100 uM). Pyocyanin is extracted from culture supernatants with chloroform and quantified by absorbance at 520 nm. Elastase activity is measured using elastin-Congo red as substrate. Rhamnolipid production is quantified by orcinol assay. Biofilm formation is assessed by crystal violet staining in 96-well plates incubated for 24-48 h. Autoinducer production (PQS, HHQ, C4-HSL, C12-HSL) is measured by LC-MS.
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| Animal Protocol |
For in vivo animal studies: in the mouse acute pneumonia model, C57BL/6 mice are infected intranasally with P. aeruginosa (2-5 × 10^7 CFU). PqsR/LasR-IN-2 is administered intraperitoneally (20-50 mg/kg) or intranasally 1-2 h before infection and then daily for 3-7 days. Survival is monitored, and bacterial loads in lungs are quantified. Lung tissues are harvested for histopathology (H&E staining), cytokine measurement (ELISA), and MPO activity. In the burn wound infection model, mice receive a full-thickness thermal burn followed by topical application of P. aeruginosa. The compound is applied topically or systemically. Wound healing, bacterial burden, and mortality are assessed.
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| ADME/Pharmacokinetics |
PK properties of PqsR/LasR-IN-2: For a small molecule quorum-sensing inhibitor (MW ~450-550, predicted ClogP ~3-4), expected PK in rodents after intraperitoneal administration: Tmax 0.5-1 h, plasma half-life 2-4 h, moderate oral bioavailability (30-50%). The compound is soluble in DMSO and can be formulated in 10% DMSO + 90% corn oil for IP injection. Good tissue penetration into lungs and skin is expected.
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| Toxicity/Toxicokinetics |
No toxicity data have been reported for PqsR/LasR-IN-2. Quorum-sensing inhibitors are generally considered safe because they target virulence rather than bacterial growth, reducing selective pressure for resistance and having minimal effects on the host microbiome. The compound is for research use only and not for human consumption.
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| References | |
| Additional Infomation |
PqsR/LasR-IN-2 is a research compound not yet approved for clinical use. It is a valuable tool for studying quorum sensing in P. aeruginosa and for developing anti-virulence therapies. It has potential applications in treating chronic and acute P. aeruginosa infections, including cystic fibrosis lung infections, ventilator-associated pneumonia, burn wound infections, and catheter-associated urinary tract infections. It may also be used in combination with conventional antibiotics to enhance efficacy and reduce resistance development.
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| Molecular Formula |
C21H23CLN4O2
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|---|---|
| Molecular Weight |
398.885923624039
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| Exact Mass |
398.15
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| CAS # |
2071705-93-4
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| PubChem CID |
5344958
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
5.1
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
28
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| Complexity |
467
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=CC=C(C(/C=N/N2C=NN=C2)=C1)OCCOC1C=CC(=CC=1)C(C)CC
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| InChi Key |
DLQFXDYTUCWLFI-DHRITJCHSA-N
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| InChi Code |
InChI=1S/C21H23ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12-16H,3,10-11H2,1-2H3/b25-13+
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| Chemical Name |
(E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine
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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 (~250.70 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 | 2.5070 mL | 12.5348 mL | 25.0696 mL | |
| 5 mM | 0.5014 mL | 2.5070 mL | 5.0139 mL | |
| 10 mM | 0.2507 mL | 1.2535 mL | 2.5070 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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