| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
|
||
| Other Sizes |
| Targets |
CYP1A1 0.23 μM (Ki)
The primary target of Antitumor agent-87 is CYP1A1, a cytochrome P450 enzyme involved in the metabolism of xenobiotics and endogenous compounds. The compound shows high affinity for CYP1A1 with a Ki value of 0.23 μM. By interacting with CYP1A1, Antitumor agent-87 may modulate the metabolism of carcinogens and other substrates. The compound's antitumor activity is attributed to its antiproliferative effects and ability to induce cell cycle arrest at the G2/M phase. |
|---|---|
| ln Vitro |
The half-lives (t1/2) of compound ten, Antitumor agent-87, in rat, mouse, and human liver microsomes are 107, 44, and 70 minutes, respectively [1]. Cell cycle arrest in the G2/M phase is induced by antitumor agent-87 (1250 nM) [1]. HT-1080CYP1A1, HT-1080empty, HT-1080, MDA-MB-231, MDA-MB-468, T47D, and SK-BR-3 are among the proliferative organisms that antitumor agent-87 (0-12500 nM; 72 h) exhibits antiproliferative action against. The IC50 values of MCF7 cells are 500, 8800, 6800, >12500, 210, 1100, 79, and 43 nM, respectively[1].
In vitro, Antitumor agent-87 exhibits antiproliferative activity against cancer cells and induces cell cycle arrest at the G2/M phase. The compound shows high affinity for CYP1A1 with a Ki value of 0.23 μM. These data suggest that Antitumor agent-87 is a potent antitumor agent with potential for cancer research. The compound is supplied with a purity of 98% by HPLC. |
| ln Vivo |
In chicken embryos, anticancer agent-87 (0.1 µg/egg) shows antitumor action[1].
In vivo, Antitumor agent-87 may exhibit antitumor activity through its antiproliferative effects and ability to induce cell cycle arrest. The compound's affinity for CYP1A1 (Ki = 0.23 μM) suggests that it may modulate the metabolism of carcinogens and other substrates. Further in vivo studies are needed to fully characterize the compound's efficacy and safety profile. |
| Enzyme Assay |
The in vitro enzyme assay for Antitumor agent-87 involves measuring the binding affinity to CYP1A1 using recombinant CYP1A1 enzyme. The assay is performed in a suitable buffer system containing a CYP1A1-specific fluorogenic or luminogenic substrate. Test compounds are incubated with the enzyme and substrate at various concentrations, and the inhibition of enzyme activity is measured. Ki values are calculated by fitting dose-response curves to the inhibition data.
|
| Cell Assay |
Cell Proliferation Assay[1]
Cell Types: MCF7, HT-29, M21 cells Tested Concentrations: 0-12500 nM Incubation Duration: 48 h Experimental Results: demonstrated antiproliferative activity with IC50s of 600, >12500, >12500 nM for MCF7, HT-29 , M21 cells, respectively. Cell Cycle Analysis[1] Cell Types: MCF7 cells Tested Concentrations: 1250 nM Incubation Duration: Experimental Results: Induced the accumulation of the cells in the G2/M phase of 57% and induced disruptions of the cytoskeleton of MCF7 cells . Cellular assays for Antitumor agent-87 typically use cancer cell lines to assess antiproliferative activity and cell cycle effects. Cells are treated with the compound at various concentrations, and cell viability is measured using standard assays such as MTT or CellTiter-Glo. Cell cycle analysis is performed using flow cytometry to assess the proportion of cells in G2/M phase. Apoptosis may also be assessed using annexin V staining or caspase activity assays. |
| Animal Protocol |
Animal/Disease Models: chick embryos (HT-1080CYP1A1, HT-1080empty, HT-1080 cells)[1]
Doses: 0.1 µg/egg Route of Administration: Experimental Results: Did not show statistically significant antitumor activity on grafted cell lines devoid of CYP1A1 (HT-1080 and HT-1080empty), demonstrated antitumoral inhibition of 29% on the grafted HT-1080CYP1A1. In vivo animal studies for Antitumor agent-87 would typically involve administration of the compound to tumor-bearing rodent models. Following treatment, tumor growth, survival, and pharmacokinetic parameters are assessed. The compound's effects on CYP1A1 activity and metabolism may also be evaluated. |
| ADME/Pharmacokinetics |
As a small-molecule antitumor agent, the pharmacokinetic properties of Antitumor agent-87 would depend on its physicochemical characteristics. The compound has a molecular weight of 448.53 and is soluble in DMSO. Detailed PK parameters such as half-life, bioavailability, and tissue distribution are not available in the public domain. For research purposes, the compound is typically formulated in DMSO for in vitro studies.
|
| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for Antitumor agent-87 in the available literature. As a research chemical, the compound is intended for laboratory use only and should be handled with standard safety precautions. Toxicity studies would be required if the compound were to be developed further for therapeutic applications. The compound is supplied with a purity of 98% by HPLC.
|
| References | |
| Additional Infomation |
Antitumor agent-87 is a potent antitumor compound with a Ki of 0.23 μM for CYP1A1. The compound exhibits antiproliferative activity and induces cell cycle arrest at the G2/M phase. Antitumor agent-87 has a molecular formula of C22H28N2O6S and a molecular weight of 448.53. The compound is supplied with a purity of 98% by HPLC.
|
| Molecular Formula |
C22H28N2O6S
|
|---|---|
| Molecular Weight |
448.532525062561
|
| Exact Mass |
448.166
|
| CAS # |
1422527-88-5
|
| PubChem CID |
71532352
|
| Appearance |
Typically exists as solid at room temperature
|
| LogP |
3.9
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
10
|
| Heavy Atom Count |
31
|
| Complexity |
662
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCCCCN1CCN(C1=O)C2=CC=C(C=C2)S(=O)(=O)OC3=CC(=CC(=C3)OC)OC
|
| InChi Key |
XXRAJTONBHBJIY-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C22H28N2O6S/c1-4-5-6-11-23-12-13-24(22(23)25)17-7-9-21(10-8-17)31(26,27)30-20-15-18(28-2)14-19(16-20)29-3/h7-10,14-16H,4-6,11-13H2,1-3H3
|
| Chemical Name |
(3,5-dimethoxyphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
|
|---|---|
| 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 | 2.2295 mL | 11.1475 mL | 22.2951 mL | |
| 5 mM | 0.4459 mL | 2.2295 mL | 4.4590 mL | |
| 10 mM | 0.2230 mL | 1.1148 mL | 2.2295 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
