| Size | Price | Stock | Qty |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
IC50: 19 μM (LOX-1)[1]
The primary target of KKII5 is lipoxygenase LOX-1. It inhibits LOX-1 with an IC50 of 19 μM. KKII5 inhibits lipid peroxidation, a process mediated by lipoxygenases. The compound interacts with the enzyme through π-π stacking interactions between its phenyl ring and the imidazole ring of HIS499 in the binding cavity. |
|---|---|
| ln Vitro |
KKII5 forms a π-π stacking interaction with HIS499 in the cavity through the imidazole ring of HIS499 and the benzene ring of the molecule [1]. Lipid peroxidation is significantly inhibited by KKII5 (100 μM), with an inhibition rate of 98% [1].
In vitro, KKII5 is a potent inhibitor of LOX-1 with an IC50 of 19 μM. At a concentration of 100 μM, it exhibits significant inhibitory effects on lipid peroxidation, achieving an inhibition rate of 98%. The compound's ability to inhibit LOX-1 and lipid peroxidation makes it a valuable tool for studying the role of lipoxygenases in various biological processes. |
| ln Vivo |
In vivo, KKII5 may have potential applications in studying diseases associated with oxidative stress and inflammation, given its inhibition of LOX-1 and lipid peroxidation. However, detailed in vivo efficacy data are not available in the provided literature. Its use is primarily limited to in vitro research settings.
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| Enzyme Assay |
In vitro enzyme assays for KKII5 involve measuring the inhibition of LOX-1 activity. The enzyme is incubated with a suitable substrate, such as linoleic acid, in the presence of varying concentrations of the compound. The production of lipid hydroperoxides is measured, and the IC50 value of 19 μM is determined from the concentration-response curve.
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| Cell Assay |
In vitro cellular assays for KKII5 may involve the use of cell lines to assess its effects on lipid peroxidation and oxidative stress. Cells are treated with the compound, and markers of lipid peroxidation, such as malondialdehyde (MDA) or 4-hydroxynonenal (4-HNE), are measured. The compound's effects on cell viability and inflammatory responses may also be assessed.
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| Animal Protocol |
In vivo animal studies for KKII5 are not detailed in the available literature. As a research tool, it could be administered to animal models of inflammation or oxidative stress to assess its effects on disease progression.
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| ADME/Pharmacokinetics |
KKII5 has a molecular weight of 266.36 and a molecular formula of C16H14N2S. It is soluble in DMSO at 55 mg/mL (206.49 mM). It is typically stored as a powder at -20°C for up to 3 years or in solution at -80°C for up to 1 year. Detailed pharmacokinetic parameters are not available.
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| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for KKII5. As a research chemical, it should be handled with standard safety precautions.
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| References | |
| Additional Infomation |
KKII5 (4,6-diphenyl-1,2,3,4-tetracyanopyrimidine-2-sulfide) is a potent inhibitor of lipoxygenase LOX-1 with an IC50 of 19 μM. It has a molecular formula of C16H14N2S and a molecular weight of 266.36. KKII5 inhibits lipid peroxidation and is used to study the role of lipoxygenases in oxidative stress and inflammation.
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| Molecular Formula |
C16H14N2S
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|---|---|
| Molecular Weight |
266.36
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| Exact Mass |
266.088
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| CAS # |
6381-55-1
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| PubChem CID |
2725891
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| Appearance |
White to off-white solid powder
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| Melting Point |
181-183ºC
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| LogP |
3.904
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
19
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| Complexity |
352
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1)C2C=C(NC(=S)N2)C3=CC=CC=C3
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| InChi Key |
HFRXOUDZIXBXEH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H14N2S/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19)
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| Chemical Name |
4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
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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 (375.43 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 | 3.7543 mL | 18.7716 mL | 37.5432 mL | |
| 5 mM | 0.7509 mL | 3.7543 mL | 7.5086 mL | |
| 10 mM | 0.3754 mL | 1.8772 mL | 3.7543 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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