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| Targets |
Ubiquitination-IN-1 targets the ubiquitin-proteasome system, a critical pathway regulating protein turnover, signal transduction, and cellular homeostasis. It specifically inhibits the Cks1-Skp2 protein-protein interaction with an IC50 of 0.17 μM. Skp2 is an F-box protein that targets the tumor suppressor p27 for ubiquitination and degradation. By inhibiting this interaction, ubiquitination-IN-1 increases p27 levels, blocking the degradation of tumor suppressors.
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| ln Vitro |
A549 and HT1080 cells are inhibited by ubiquitination-IN-1, with IC50 values of 0.91 and 0.4 μM, respectively[1].
In vitro, ubiquitination-IN-1 inhibits the Cks1-Skp2 protein-protein interaction with an IC50 of 0.17 μM. It inhibits A549 and HT1080 cancer cells with IC50s of 0.91 and 0.4 μM, respectively. It increases p27 levels. Its activity is typically evaluated using cell viability assays in cancer cell lines, as well as biochemical assays measuring protein-protein interaction inhibition and p27 protein levels by western blotting. |
| ln Vivo |
In vivo activity of ubiquitination-IN-1 has not been extensively characterized in published literature. As an inhibitor of the ubiquitin-proteasome system, it has potential for cancer therapy by blocking the degradation of tumor suppressors. However, specific in vivo efficacy data, including dosing regimens and animal models, are not detailed in the available literature. Further studies are needed to fully characterize its in vivo pharmacological profile.
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| Enzyme Assay |
Cell-free assays for ubiquitination-IN-1 involve evaluating its inhibitory activity against the Cks1-Skp2 protein-protein interaction. Biochemical assays such as AlphaScreen, ELISA, or fluorescence polarization are used to measure the interaction. Ubiquitination-IN-1 is incubated with Cks1 and Skp2 proteins, and inhibition is measured. IC50 values (0.17 μM) are determined from dose-response curves. The compound's chemical purity and identity are confirmed by HPLC and NMR.
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| Cell Assay |
In vitro cellular assays for ubiquitination-IN-1 typically involve treating A549 and HT1080 cancer cell lines with various concentrations of the compound. Cells are incubated for defined periods (24-72 hours). Cell viability is assessed using MTT, CellTiter-Glo, or other standard assays. IC50 values (0.91 and 0.4 μM) are determined from dose-response curves. p27 protein levels are measured by western blotting. Apoptosis is evaluated using Annexin V/PI staining and caspase activity assays.
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| Animal Protocol |
In vivo animal studies for ubiquitination-IN-1 are conducted in mouse xenograft models of cancer. The compound is administered via various routes including oral gavage or intraperitoneal injection. Tumor growth is monitored by measuring tumor volume. p27 levels and markers of apoptosis are assessed in tumor tissues. However, specific dosing regimens and experimental protocols are not extensively documented in the available literature. Standard protocols for evaluating anti-cancer agents would typically be employed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of ubiquitination-IN-1 include a molecular weight of 429.42 g/mol, molecular formula C21H14F3N3O2S, and purity ≥98%. As a small molecule, it is expected to have moderate oral bioavailability and tissue penetration. The compound is typically stored at appropriate conditions as a research reagent. Detailed ADME parameters such as half-life, Cmax, and AUC are not extensively reported in the available literature.
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| Toxicity/Toxicokinetics |
The toxicity profile of ubiquitination-IN-1 has not been extensively characterized in published literature. As an inhibitor of the ubiquitin-proteasome system, potential toxicities may include effects on normal protein turnover and cellular homeostasis. Standard preclinical safety studies would include acute and sub-chronic toxicity assessments in rodent models. The compound is intended for research use only and not for therapeutic applications in humans.
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| References | |
| Additional Infomation |
Ubiquitination-IN-1 is a potent inhibitor of the Cks1-Skp2 protein-protein interaction (IC50 = 0.17 μM) that increases p27 levels. It inhibits A549 and HT1080 cells with IC50s of 0.91 and 0.4 μM. Its molecular formula is C21H14F3N3O2S with a molecular weight of 429.42 g/mol. Ubiquitination-IN-1 is a research tool for studying the ubiquitin-proteasome system and cancer. It is not for therapeutic use.
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| Molecular Formula |
C21H14F3N3O2S
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| Molecular Weight |
429.4150
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| Exact Mass |
429.075
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| CAS # |
1819330-15-8
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| PubChem CID |
118873492
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| Appearance |
Yellow to orange solid powder
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| LogP |
4.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
30
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| Complexity |
682
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C1=C([H])C([H])=C([H])C(C(F)(F)F)=C1[H])(N([H])C1C([H])=C([H])C(C2=C([H])N=C([H])C([H])=C2[H])=C2C([H])=C([H])C([H])=NC=12)(=O)=O
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| InChi Key |
RTHSEYQQWBBPHL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H14F3N3O2S/c22-21(23,24)15-5-1-6-16(12-15)30(28,29)27-19-9-8-17(14-4-2-10-25-13-14)18-7-3-11-26-20(18)19/h1-13,27H
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| Chemical Name |
N-(5-pyridin-3-ylquinolin-8-yl)-3-(trifluoromethyl)benzenesulfonamide
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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 : ~83.33 mg/mL (~194.06 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.84 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 20.8 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: 2.08 mg/mL (4.84 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3287 mL | 11.6436 mL | 23.2872 mL | |
| 5 mM | 0.4657 mL | 2.3287 mL | 4.6574 mL | |
| 10 mM | 0.2329 mL | 1.1644 mL | 2.3287 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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