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| Targets |
ULK1-IN-2 targets ULK1, a serine/threonine kinase that plays a central role in the initiation of autophagy. ULK1 is a key regulator of autophagy and is involved in cellular homeostasis, stress response, and cancer progression. By inhibiting ULK1, ULK1-IN-2 blocks autophagy while inducing apoptosis, making it a promising anticancer agent.
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| ln Vitro |
ULK1-IN-2 (compound 3s) exhibits strong antiproliferative action against MDA-MB-468, A549, U937, HL60, and MCF-7 at 10 μM during a 24-hour period [1]. In A549 cells, ULK1-IN-2 (0-8 μM, 24 hours) inhibits ULK1, which prevents autophagy [1]. A549 cells are subjected to dose-specific apoptosis induction via the mitochondrial route by ULK1-IN-2 (0-8 μM, 24 h) [1]. ULK1-IN-2 (0-8 μM, 24 hours) markedly decreased Bcl-2 expression, increased Bax and active forms of Caspase-3 expression, and concentration-dependently suppressed ULK1 and p-ULK1ser317 expression. [1]. Identification of cell proliferation
In vitro, ULK1-IN-2 has been shown to be a potent ULK1 inhibitor with an IC₅₀ of 1.94 μM against A549 cancer cells. The compound shows the highest cytotoxic effect against cancer cell lines and induces apoptosis while blocking autophagy. It is used to study the role of autophagy in cancer and the potential of ULK1 inhibition as a therapeutic strategy. |
| ln Vivo |
In vivo, ULK1-IN-2 has been studied for its potential anticancer activity in animal models of cancer. The compound has potential for research on non-small cell lung cancer. Detailed in vivo data regarding dosage, administration routes, and specific efficacy endpoints are limited in the available literature.
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| Enzyme Assay |
ULK1-IN-2's kinase inhibition activity has been characterized using purified ULK1 enzyme or cell-based assays. The compound inhibits ULK1 activity with an IC₅₀ of 1.94 μM in A549 cells. Binding assays typically involve measuring the inhibition of ULK1-mediated phosphorylation of downstream substrates using standard kinase assays.
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| Cell Assay |
Cell proliferation detection
Cell Types: human cancer cell lines A549, U937, HL60, MDA-MB-468 and MCF-7[1] Tested Concentrations: 10 μM Incubation Duration: 24 hrs (hours) Experimental Results: Dramatically improved against A549, U937, HL60, MDA -The kinase inhibitory activity of MB-468 and MCF-7 is 99.15%, with IC50 values of 1.94, 12.92, 10.89, 16.83 and 19.60 μM respectively. Autophagy detection Cell Types: A549 cells [1] Tested Concentrations: 0, 2, 4, 8 μM Incubation Duration: 24 hrs (hours) Experimental Results: Blocking autophagy in A549 cells by inhibiting ULK. Western Blot Analysis Cell Types: A549 cells [1] Tested Concentrations: 0, 2, 4, 8 μM Incubation Duration: 24 h Experimental Results: Inhibited the expression of ULK1 and p-ULK1ser317 in a concentration-dependent manner. Increased autophagy substrate P62, diminished conversion of LC3-I to LC3-II, and diminished Beclin1 levels. Dramatically diminished Bcl-2 expression and increased Bax and active forms of Caspase-3 expression. In vitro cell experiments with ULK1-IN-2 typically use cancer cell lines to study the effects of ULK1 inhibition on autophagy, apoptosis, and cell proliferation. Cells are treated with the compound at various concentrations, and autophagy markers (such as LC3), apoptosis markers (such as caspase activation), and cell viability are assessed. The compound's effects on cancer cell growth and survival are evaluated. |
| Animal Protocol |
In vivo animal studies with ULK1-IN-2 have been conducted using rodent models of cancer, particularly non-small cell lung cancer. The compound is typically administered via oral gavage or intraperitoneal injection. Detailed protocols regarding dosage, treatment duration, and specific animal models are not extensively reported in the available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data specific to ULK1-IN-2 are limited in the available literature. As a small molecule inhibitor, the compound is expected to have reasonable bioavailability and tissue penetration. Further pharmacokinetic studies are needed to fully characterize its absorption, distribution, metabolism, and excretion properties.
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| Toxicity/Toxicokinetics |
Toxicological data for ULK1-IN-2 are limited. As a research compound, it is intended for laboratory use only and not for human consumption. The compound should be stored at 2-8°C, protected from light, and desiccated. Standard laboratory safety practices should be followed when handling the compound.
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| References | |
| Additional Infomation |
ULK1-IN-2 (compound 3s) is a potent ULK1 inhibitor with an IC₅₀ of 1.94 μM in A549 cells. It has a molecular formula of C₁₉H₁₆BrFN₄O₆ and a molecular weight of 495.26. The compound induces apoptosis while blocking autophagy and has potential for non-small cell lung cancer research. Purity is typically ≥98%.
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| Molecular Formula |
C19H16BRFN4O6
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| Molecular Weight |
495.255947113037
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| Exact Mass |
494.023
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| CAS # |
2497409-01-3
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| PubChem CID |
162658365
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.5
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
31
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| Complexity |
576
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(NC2=CC(OC)=C(OC)C(OC)=C2)=NC=C(Br)C(OC2=CC=C([N+]([O-])=O)C=C2F)=N1
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| InChi Key |
CVOMZGNACQPPDA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H16BrFN4O6/c1-28-15-6-10(7-16(29-2)17(15)30-3)23-19-22-9-12(20)18(24-19)31-14-5-4-11(25(26)27)8-13(14)21/h4-9H,1-3H3,(H,22,23,24)
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| Chemical Name |
5-bromo-4-(2-fluoro-4-nitrophenoxy)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 : ~33.33 mg/mL (~67.30 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 | 2.0191 mL | 10.0957 mL | 20.1914 mL | |
| 5 mM | 0.4038 mL | 2.0191 mL | 4.0383 mL | |
| 10 mM | 0.2019 mL | 1.0096 mL | 2.0191 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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