| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
IC50: 3.5 μM (a active site of PDIA1), 104.5 μM (a′ active site of PDIA1)[1]
KSC-34 targets protein disulfide isomerase A1 (PDIA1), an enzyme that catalyzes the formation and rearrangement of disulfide bonds in proteins. It acts as a covalent modifier and a potent, site-selective inhibitor, primarily targeting the a active site of PDIA1 with an IC50 of 3.5 μM. It shows high specificity for PDIA1 over other PDI family members and other cysteine-containing proteins. |
|---|---|
| ln Vitro |
KSC-34 is more specific for PDIA1 than other cellular cysteine-containing proteins and other members of the PDI family. In order to maximize binding to the PDIA1 domain's active site, KSC-34 incorporates a 4-phenylbutyl) methylamine diversity element. Additionally, chloroacetamide is present to covalently modify the C53 on PDIA1 [1].
In vitro, KSC-34 potently inhibits the a active site of PDIA1 with an IC50 of 3.5 μM. It shows significantly less activity against the a' active site (IC50 = 104.5 μM). As a covalent modifier, it forms a stable bond with its target. KSC-34 is more specific for PDIA1 than other cellular cysteine-containing proteins and other members of the PDI family. |
| ln Vivo |
In vivo data for KSC-34 is not extensively reported in publicly available sources. As a potent and selective PDIA1 inhibitor, the compound has potential applications in animal models of diseases where PDIA1 plays a role, such as cancer, thrombosis, and neurodegenerative disorders. However, specific published in vivo efficacy studies are not detailed in the current literature. KSC-34 is primarily used as a research tool for studying PDI biology.
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| Enzyme Assay |
The in vitro PDIA1 inhibition assay for KSC-34 uses recombinant PDIA1 enzyme and a suitable substrate. Enzyme activity is measured using a fluorescence-based or colorimetric assay, and IC50 values are calculated from dose-response curves. The compound's covalent modification of PDIA1 is confirmed by mass spectrometry or Western blotting. Selectivity is assessed by testing KSC-34 against other PDI family members and cysteine-containing proteins.
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| Cell Assay |
Cellular assays for KSC-34 are conducted in cell lines where PDIA1 is expressed. Cells are treated with varying concentrations of KSC-34. PDIA1 activity is measured in cell lysates using activity assays. The compound's effects on cellular processes regulated by PDIA1, such as protein folding and redox homeostasis, are assessed. Cell viability is measured using standard assays such as MTT.
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| Animal Protocol |
In vivo studies for KSC-34 would typically involve animal models of cancer, thrombosis, or neurodegenerative diseases. The compound would be administered via intraperitoneal or intravenous routes at doses determined by pharmacokinetic studies. Efficacy would be assessed by measuring disease-specific endpoints. However, specific published in vivo protocols for KSC-34 are not available in the current literature. The compound is currently used as a research tool.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for KSC-34 is not extensively reported in publicly available sources. The compound has a molecular weight of 330.3 g/mol. As a small molecule, it is expected to have moderate bioavailability. Detailed PK parameters such as half-life, bioavailability, and clearance have not been reported in the available literature. Researchers interested in the pharmacokinetic properties of KSC-34 should consult the original research articles or the manufacturer.
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| Toxicity/Toxicokinetics |
Toxicity data for KSC-34 is limited in publicly available sources. As with all research compounds, KSC-34 is intended for research use only and not for human therapeutic applications. Standard in vitro cytotoxicity assays and in vivo tolerability studies would be required for a complete toxicity assessment. The compound's covalent binding mechanism suggests potential off-target effects that would need to be evaluated.
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| References | |
| Additional Infomation |
KSC-34 (CAS 2226201-97-2) is a potent, site-selective covalent modifier and inhibitor of PDIA1. It inhibits the a active site of PDIA1 with an IC50 of 3.5 μM. KSC-34 is more specific for PDIA1 than other PDI family members and other cysteine-containing proteins. It is a valuable research tool for studying PDIA1 function, protein disulfide isomerase biology, and related diseases.
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| Molecular Formula |
C21H28CLN7O
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|---|---|
| Molecular Weight |
429.946322441101
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| Exact Mass |
429.204
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| CAS # |
2226201-97-2
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| PubChem CID |
154573750
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| Appearance |
White to off-white solid powder
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| LogP |
3.8
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
13
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| Heavy Atom Count |
30
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| Complexity |
535
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClCC(NCCNC1=NC(NCC#C)=NC(=N1)N(C)CCCCC1C=CC=CC=1)=O
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| InChi Key |
QBGDVCZDAPRIMJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H28ClN7O/c1-3-12-24-19-26-20(25-14-13-23-18(30)16-22)28-21(27-19)29(2)15-8-7-11-17-9-5-4-6-10-17/h1,4-6,9-10H,7-8,11-16H2,2H3,(H,23,30)(H2,24,25,26,27,28)
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| Chemical Name |
2-chloro-N-[2-[[4-[methyl(4-phenylbutyl)amino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
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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. |
| 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 (232.59 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.81 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
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. Solubility in Formulation 2: ≥ 2.5 mg/mL (5.81 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. 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 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (5.81 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3259 mL | 11.6293 mL | 23.2585 mL | |
| 5 mM | 0.4652 mL | 2.3259 mL | 4.6517 mL | |
| 10 mM | 0.2326 mL | 1.1629 mL | 2.3259 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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