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| Targets |
The primary target of (E/Z)-ZINC09659342 is the Lbc-RhoA interaction, which is part of the RhoA signaling pathway. RhoA is a small GTPase that plays a critical role in regulating the actin cytoskeleton, cell adhesion, migration, and gene expression. Lbc is a guanine nucleotide exchange factor (GEF) that activates RhoA by promoting the exchange of GDP for GTP. By inhibiting the Lbc-RhoA interaction, the compound prevents the activation of RhoA, thereby modulating downstream signaling pathways involved in cell morphology, motility, and proliferation.
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| ln Vitro |
In vitro, (E/Z)-ZINC09659342 has been shown to inhibit the Lbc-RhoA interaction. This inhibition impacts RhoA-mediated cellular signaling pathways. The compound is used in cell-based assays to study the role of RhoA in various cellular processes, including cell adhesion, migration, and cytoskeletal dynamics. Its activity makes it a valuable tool for investigating the functions of the RhoA pathway in normal and disease states. The specific IC50 or EC50 values for this compound have not been reported in the available literature.
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| ln Vivo |
In vivo activity data for (E/Z)-ZINC09659342 is limited. As an inhibitor of the Lbc-RhoA interaction, it has potential applications in studying RhoA-related pathologies in animal models. For example, RhoA is involved in cancer cell invasion and metastasis, as well as in inflammatory responses. The compound could be used in mouse models of cancer or inflammation to assess its effects on tumor growth, metastasis, or inflammatory disease progression. However, specific in vivo studies have not been reported in the available literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for (E/Z)-ZINC09659342 would typically involve measuring its ability to disrupt the protein-protein interaction between Lbc and RhoA. A standard protocol: recombinant Lbc and RhoA proteins are incubated with the compound in a buffer. The interaction is quantified using a technique such as fluorescence polarization, surface plasmon resonance (SPR), or AlphaScreen. The compound's ability to inhibit the interaction is determined by measuring the decrease in signal compared to a control. This type of assay is used to determine the binding affinity and mechanism of inhibition of the compound.
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| Cell Assay |
In vitro cell-based assays for (E/Z)-ZINC09659342 typically assess its effects on RhoA signaling and cellular functions. A standard protocol: cells (e.g., HeLa or NIH3T3) are treated with various concentrations of the compound for a period of time (e.g., 4-24 hours). The activation state of RhoA is assessed by measuring the levels of GTP-bound RhoA using a pull-down assay (e.g., with the Rho-binding domain of Rhotekin) followed by Western blotting. The effects on downstream signaling pathways can be assessed by measuring the phosphorylation of RhoA effectors such as ROCK or cofilin. Cellular functions such as cell migration, adhesion, and cytoskeletal organization can be evaluated using wound healing assays, adhesion assays, and phalloidin staining for F-actin.
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| Animal Protocol |
In vivo animal experiments for (E/Z)-ZINC09659342 have not been described in the literature. For RhoA inhibitors, a standard in vivo study could use a mouse model of cancer metastasis. For example, mice could be injected with cancer cells (e.g., via tail vein) and treated with the compound daily. Tumor metastasis to the lungs or other organs could be quantified. Alternatively, a model of inflammatory disease, such as arthritis, could be used, where the compound is administered and the severity of inflammation is assessed. Such studies would evaluate the compound's efficacy and safety in vivo.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (E/Z)-ZINC09659342 have not been characterized. Its molecular weight (440.37 g/mol) and lipophilic nature (due to the trifluoromethyl and aromatic groups) suggest it may have reasonable membrane permeability. However, specific data on absorption, distribution, metabolism, and excretion are not available. The compound is typically stored at -20°C. For in vivo studies, formulation would require solubilization in a suitable vehicle such as DMSO or a mixture of DMSO and PEG.
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| Toxicity/Toxicokinetics |
Toxicity data for (E/Z)-ZINC09659342 is limited. As a research compound, it should be handled with standard laboratory precautions. The compound contains fluorine atoms and aromatic nitro groups, which may pose toxicity concerns. Inhalation, ingestion, and skin contact should be avoided. Appropriate personal protective equipment should be worn when handling the compound. The compound is not intended for human use.
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| References | |
| Additional Infomation |
(E/Z)-ZINC09659342 is an inhibitor of the Lbc-RhoA interaction, impacting RhoA-mediated cellular signaling pathways. It is valuable for studies focused on RhoA's role in cell adhesion, migration, and cytoskeletal dynamics. The compound may serve as a potential lead compound in various therapeutic areas, such as oncology or inflammation. It is not an FDA-approved drug and has no clinical trials or marketing approval. It is commercially available from chemical suppliers for research purposes only.
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| Molecular Formula |
C23H15F3N2O4
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|---|---|
| Molecular Weight |
440.37
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| Exact Mass |
440.098
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| CAS # |
591726-26-0
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| Related CAS # |
ZINC09659342;1668604-47-4
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| PubChem CID |
98215399
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| Appearance |
Orange to red solid powder
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| LogP |
4.6
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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 |
32
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| Complexity |
802
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1(=CC=C(/C=C2\C(=O)N(C3C=CC(C(O)=O)=CC=3)N=C\2C)O1)C1C=CC=C(C(F)(F)F)C=1
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| InChi Key |
SFVRJPWNVAZKMP-XDHOZWIPSA-N
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| InChi Code |
InChI=1S/C23H15F3N2O4/c1-13-19(21(29)28(27-13)17-7-5-14(6-8-17)22(30)31)12-18-9-10-20(32-18)15-3-2-4-16(11-15)23(24,25)26/h2-12H,1H3,(H,30,31)/b19-12+
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| Chemical Name |
4-[(4E)-3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
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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 : ≥ 50 mg/mL (~113.54 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 | 2.2708 mL | 11.3541 mL | 22.7082 mL | |
| 5 mM | 0.4542 mL | 2.2708 mL | 4.5416 mL | |
| 10 mM | 0.2271 mL | 1.1354 mL | 2.2708 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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