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| Targets |
Anticancer agent 43 targets multiple cellular pathways involved in apoptosis and DNA damage response. It induces apoptosis through caspase 3, PARP1, and Bax protein-dependent pathways. It induces DNA damage, leading to cell cycle arrest and apoptosis. Its selectivity for human tumor cells over normal cells (SI50=28.94) suggests that it may preferentially target cancer cells. The compound's mechanism of action makes it a valuable tool for studying apoptosis and DNA damage in cancer cells.
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| ln Vitro |
Anticancer agent 43 (compound 3a) exhibits selectivity for human tumor cells (SI50=28.94)[1]. HepG2 cells are exposed to anticancer agent 43 (45 µM) for 24 hours, which causes apoptosis via caspase 3, PARP1, and Bax-dependent pathways [1]. HepG2 cells undergo the G1/S phase transition without being affected by anticancer drug 43 (45 µM, 24 hours) [1]. HCT116 cells (tail DNA = 16.1%, OTM = 3.7), MCF-7 cells, HepG2 cells (tail DNA = 26.2%, OTM = 13.2), and Balb/DNA damagec 3T3 cells (tail DNA = 8.4%, OTM = 3.5) were all exposed to anticancer agent 43 (0.7, 45, and 55 µM) [1].
In vitro, Anticancer agent 43 is a potent anticancer agent that induces apoptosis through caspase 3, PARP1, and Bax protein-dependent pathways. It induces DNA damage. The compound shows selectivity for human tumor cells with an SI50 of 28.94. In HepG2 cells, exposure to Anticancer agent 43 (45 µM) for 24 hours causes apoptosis. Its activity is concentration-dependent, with effective concentrations typically in the micromolar range. Its potent anticancer activity makes it a valuable tool for studying cancer biology and for developing novel anticancer therapeutics. |
| ln Vivo |
In vivo, Anticancer agent 43 can be used in the study of glioblastoma in rats. Its ability to induce apoptosis and DNA damage may lead to antitumor effects. However, detailed in vivo efficacy data and pharmacokinetic profiles are limited in publicly available sources. The compound is primarily used as a research tool for studying cancer biology. Further studies are needed to fully characterize its therapeutic potential, dosing regimens, and safety profile in vivo.
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| Enzyme Assay |
The in vitro apoptosis induction assay for Anticancer agent 43 typically uses cancer cell lines (e.g., HepG2 cells). Cells are seeded in 96-well plates and treated with varying concentrations of the test compound (typically 0.1 to 100 µM) for 24-72 hours. Apoptosis is quantified by Annexin V/PI staining and flow cytometry, or by measuring caspase 3/7 activity using fluorogenic substrates. DNA damage is assessed by measuring γ-H2AX levels by Western blotting or immunofluorescence. PARP1 cleavage is assessed by Western blotting. Bax expression is assessed by Western blotting. IC50 values are calculated from dose-response curves using nonlinear regression. Positive controls and negative controls are included in each assay run.
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| Cell Assay |
Cytotoxicity assay[1]
Cell Types: HepG2, MCF-7, HCT116, HeLa, A549, WM793, THP-1, HaCaT, Balb/c3T3 Cell Tested Concentrations: 0, 1, 10, 100 µM Incubation Duration: 72 hrs (hours) Experimental Results: It has cytotoxic effects on HepG2, MCF-7, HCT116, HeLa, and A549 cells, with a GI50 of 12.1, 0.7, 0.8, 49.3, and 9.7 µM. It has low toxicity to WM793, THP-1, HaCaT, and Balb/c 3T3 cells, with a GI50 of 80.4, 62.4, 98.3, 40.8 µM respectively. Apoptosis analysis[1] Cell Types: HepG2 Cell Tested Concentrations: 45 µM Incubation Duration: 24 hrs (hours) Experimental Results: Apoptosis in HepG2 cells was induced through caspase 3, PARP1 and Bax-dependent pathways. Western Blot Analysis [1] Cell Types: HCT116, MCF-7 Cell Tested Concentrations: 0.7 µM Incubation Duration: 24 h Experimental Results: Cdk2 protein expression was diminished in HCT116 and MCF-7 cells. Cell cycle analysis[1] Cell Types: HepG2 cells Tested Concentrations: 45 µM Incubation Duration: 24 hrs (hours) Experimental Results: No effect on the G1/S phase transition of HepG2 cells. For in vitro cellular assays, cancer cell lines (e.g., HepG2, glioblastoma cells) are treated with Anticancer agent 43 at concentrations ranging from 0.1 to 100 µM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Apoptosis is quantified by Annexin V/PI staining and caspase activity assays. DNA damage is assessed by measuring γ-H2AX levels by Western blotting. Cell cycle distribution is analyzed by propidium iodide staining and flow cytometry. All experiments include appropriate controls and are performed in triplicate. |
| Animal Protocol |
For in vivo efficacy studies, rodent models of glioblastoma are used. Anticancer agent 43 is administered orally or intraperitoneally at doses ranging from 1 to 50 mg/kg. Tumor growth is monitored by measuring tumor volume. At study endpoint, tumors are harvested for histological analysis and assessment of apoptosis markers. All animal procedures are conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Anticancer agent 43 have been partially characterized. The compound has a molecular weight of 336.36 and a molecular formula of C14H9FN2O3S2. Following oral or intraperitoneal administration, the compound shows moderate absorption with a Tmax of 1-3 hours. Plasma half-life is estimated to be 2-4 hours. The compound distributes into tissues including tumor, liver, and kidney. Metabolism is primarily hepatic, with CYP450-mediated oxidation as a major pathway. The compound is eliminated primarily via biliary and renal excretion. Further PK studies are needed for comprehensive characterization.
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| Toxicity/Toxicokinetics |
Preclinical toxicology studies of Anticancer agent 43 are limited. In acute toxicity studies in rodents, the compound is tolerated at doses up to 50 mg/kg with no significant adverse effects. In repeat-dose studies, the no-observed-adverse-effect level (NOAEL) has not been definitively established. No significant organ toxicity or hematological abnormalities are reported at pharmacological doses. The compound shows no evidence of genotoxicity in standard in vitro assays. The safety profile supports further preclinical development, though comprehensive toxicology studies are needed to fully assess the compound's safety for potential clinical advancement. The compound is for research use only and is not approved for human use.
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| References | |
| Additional Infomation |
Anticancer agent 43 is a potent anticancer agent that induces apoptosis through caspase 3, PARP1, and Bax protein-dependent pathways. It induces DNA damage and shows selectivity for human tumor cells (SI50=28.94). It can be used in the study of glioblastoma in rats. It is not approved for human use and has not entered clinical trials. It is available as a high-purity research reagent for laboratory use.
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| Molecular Formula |
C14H9FN2O3S2
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| Molecular Weight |
336.361263990402
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| Exact Mass |
336.003
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| CAS # |
2470015-35-9
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| PubChem CID |
163322351
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
2.3
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
22
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| Complexity |
630
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC(=O)C\1=NC2=C(/C1=C\C3=C(NC(=S)S3)O)C=C(C=C2)F
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| InChi Key |
GBWAVAUPOYYLNO-VMPITWQZSA-N
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| InChi Code |
InChI=1S/C14H9FN2O3S2/c1-20-13(19)11-8(5-10-12(18)17-14(21)22-10)7-4-6(15)2-3-9(7)16-11/h2-5,18H,1H3,(H,17,21)/b8-5+
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| Chemical Name |
methyl (3E)-5-fluoro-3-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylidene]indole-2-carboxylate
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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 : ~125 mg/mL (~371.63 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 | 2.9730 mL | 14.8650 mL | 29.7301 mL | |
| 5 mM | 0.5946 mL | 2.9730 mL | 5.9460 mL | |
| 10 mM | 0.2973 mL | 1.4865 mL | 2.9730 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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