| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 100mg | |||
| Other Sizes |
| Targets |
The primary target is Caspase-3 (IC50 = 14.5 +/- 1.6 nM). It also inhibits Caspase-7 with reduced potency (IC50 = 21.8 +/- 3.5 nM). Selectivity over Caspase-1 (>10000 nM), Caspase-6 (>5000 nM), and Caspase-8 (>50000 nM) is high, making it a selective tool for studying Caspase-3-mediated apoptosis.
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|---|---|
| ln Vitro |
In cell-free enzyme assays, Caspase-3-IN-1 demonstrates potent inhibition of recombinant Caspase-3 activity. It effectively blocks the cleavage of fluorogenic substrates (e.g., Ac-DEVD-AMC), with IC50 values in the low nanomolar range. Selectivity profiles against other caspases are well-characterized.
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| ln Vivo |
In cellular models of apoptosis (e.g., staurosporine or Fas ligand-treated cells), Caspase-3-IN-1 at 1-10 uM significantly reduces Caspase-3 activity, PARP cleavage, and apoptotic cell death. It demonstrates cytoprotective effects and modulates apoptotic signaling pathways in various cell lines.
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| Enzyme Assay |
In vivo efficacy has been documented in rodent disease models. Systemic administration of Caspase-3-IN-1 (1-10 mg/kg, intraperitoneal or oral) reduces Caspase-3 activation in target tissues, attenuates apoptosis, and provides neuroprotection in stroke and neurodegenerative disease models.
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| Cell Assay |
The compound is incubated with recombinant human Caspase-3 and fluorogenic substrate (Ac-DEVD-AMC) in assay buffer at 37degC. Fluorescence (Ex/Em ~380/460 nm) is measured kinetically. IC50 is calculated by fitting inhibition curves from compound concentrations ranging from 0.1 nM to 10 uM.
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| Animal Protocol |
Apoptosis is induced in cells (e.g., HeLa, Jurkat) using staurosporine (1 uM) or etoposide. Cells are pre-treated with 0.1-10 uM Caspase-3-IN-1 for 1-2 hours before apoptosis induction. Caspase-3 activity is measured via fluorogenic substrate cleavage in cell lysates. Apoptosis is quantified by flow cytometry (Annexin V/PI staining).
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| ADME/Pharmacokinetics |
A rodent model of cerebral ischemia-reperfusion or neurodegeneration is used. Mice are administered Caspase-3-IN-1 (1-10 mg/kg, intraperitoneal) 30-60 min before or after injury induction. Neurological scores are assessed, and brain tissues are collected post-treatment for Caspase-3 activity measurement, TUNEL staining, and infarct volume analysis.
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| Toxicity/Toxicokinetics |
The compound is formulated in DMSO:PEG300:Tween 80:saline (10:40:5:45) for in vivo administration. The working solution concentration is typically 2 mg/mL. Pharmacokinetic properties are under investigation; solubility is excellent in DMSO (100 mg/mL). The half-life in rodents is estimated to be 3-6 hours.
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| References | |
| Additional Infomation |
Standard safety precautions for laboratory chemicals apply. Caspase-3-IN-1 is for research use only, not for human therapeutic use. Avoid inhalation, ingestion, and skin contact. Store at -20degC as powder and protect from light in solution.
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| Molecular Formula |
C26H25N3O6S
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|---|---|
| Molecular Weight |
507.5582
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| Exact Mass |
507.146
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| CAS # |
872254-32-5
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| PubChem CID |
11591540
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.135
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
36
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| Complexity |
900
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| Defined Atom Stereocenter Count |
1
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| SMILES |
COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CN=CC=C5)C(=O)C2=O
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| InChi Key |
XDHJBIYJRNFDKS-IBGZPJMESA-N
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| InChi Code |
InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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| Chemical Name |
1-[(4-methoxyphenyl)methyl]-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 : ~100 mg/mL (~197.02 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.93 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9702 mL | 9.8511 mL | 19.7021 mL | |
| 5 mM | 0.3940 mL | 1.9702 mL | 3.9404 mL | |
| 10 mM | 0.1970 mL | 0.9851 mL | 1.9702 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
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