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| Targets |
Sec61-IN-1 targets the Sec61 protein translocation channel, which is responsible for the co-translational and post-translational translocation of proteins into the endoplasmic reticulum. The Sec61 complex is a heterotrimeric channel composed of α, β, and γ subunits that forms a pore in the ER membrane. By inhibiting Sec61, Sec61-IN-1 blocks the entry of nascent polypeptides into the ER, leading to the accumulation of unfolded proteins in the cytosol and ER stress. This mechanism of action makes Sec61-IN-1 a valuable tool for studying protein secretion, ER stress, and the unfolded protein response.
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| ln Vitro |
In vitro, Sec61-IN-1 demonstrates inhibitory activity on NCI-H929 cells with an EC50 of 2543 nM after 48-hour treatment. The compound's activity is assessed by measuring the inhibition of protein secretion or the accumulation of ER stress markers. Sec61-IN-1 is a potent Sec61 inhibitor as demonstrated in biochemical and cell-based assays. The compound's cellular activity at micromolar concentrations makes it a useful tool for studying Sec61 function in various cell types. In vivo data for Sec61-IN-1 is limited in the available literature. The compound is primarily used as a research tool for in vitro studies of protein secretion and ER function. Sec61 inhibition has been shown to affect protein secretion and induce ER stress in various experimental systems. The in vivo effects of Sec61-IN-1, including its pharmacokinetic properties and therapeutic potential, have not been extensively characterized.
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| ln Vivo |
Sec61-IN-1's inhibition of Sec61 is assessed using biochemical translocation assays. In these assays, ER microsomes or reconstituted Sec61 complexes are incubated with a radiolabeled or fluorescently labeled substrate protein (e.g., preprolactin) and varying concentrations of Sec61-IN-1; translocation of the substrate into the ER lumen is measured by protease protection assay or by detecting the translocation of the substrate into the lumen. These assays provide quantitative information on the potency of Sec61-IN-1 as an inhibitor of protein translocation.
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| Enzyme Assay |
Sec61-IN-1 is tested on cultured cells (e.g., NCI-H929) to assess its effects on protein secretion and cell viability. Cells are treated with varying concentrations of Sec61-IN-1 for 24-72 hours; protein secretion is assessed by measuring the levels of secreted proteins (e.g., by ELISA) in the culture medium; ER stress markers (e.g., BiP, CHOP, XBP-1 splicing) are assessed by Western blot or qPCR; cell viability is assessed by MTT or CellTiter-Glo assays. These cell-based assays provide mechanistic insights into the activity of Sec61-IN-1.
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| Cell Assay |
Animal studies for Sec61-IN-1 are limited in the available literature. The compound has not been extensively evaluated in vivo, and specific animal models, dosing regimens, and efficacy endpoints have not been reported. Sec61-IN-1 is primarily used as a research tool for in vitro studies. Further studies are needed to characterize the in vivo activity and therapeutic potential of Sec61-IN-1.
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| Animal Protocol |
Pharmacokinetic data for Sec61-IN-1 is not available in the literature. As a small molecule inhibitor, Sec61-IN-1 is expected to have properties suitable for cellular penetration, but its absorption, distribution, metabolism, and excretion have not been characterized. The compound is primarily used in research settings for in vitro studies.
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| ADME/Pharmacokinetics |
Toxicological data for Sec61-IN-1 is not available in the literature. The compound is used in research settings and has not been evaluated for clinical safety. As a Sec61 inhibitor, Sec61-IN-1 may induce ER stress and affect protein secretion, which could have toxic effects on cells. The toxicity profile of Sec61-IN-1 would need to be characterized in future studies.
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| Toxicity/Toxicokinetics |
Sec61-IN-1 is a potent Sec61 inhibitor used as a research tool for studying protein translocation, ER function, and protein secretion. The compound is disclosed in patent WO2020176863A1 as compound A317. Sec61-IN-1 impedes the translocation of proteins across the ER membrane, blocking the secretion of proteins that depend on the ER for proper folding and processing. The compound has an EC50 of 2543 nM on NCI-H929 cells. Sec61-IN-1 is not approved as a therapeutic agent and is used for research purposes only. The compound's unique mechanism of action makes it a valuable tool for studying the role of Sec61 in health and disease.
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| Molecular Formula |
C23H22N6OS
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| Molecular Weight |
430.5254
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| Exact Mass |
430.157
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| CAS # |
2484865-42-9
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| PubChem CID |
154695396
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| Appearance |
White to off-white solid powder
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| LogP |
3.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
31
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| Complexity |
603
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| Defined Atom Stereocenter Count |
1
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| SMILES |
C1C[C@@H](N(C1)C2=CC=CC=N2)C3=CSC(=N3)NC(=O)C4=CC=CN4CC5=CC=NC=C5
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| InChi Key |
JAOOAICPOGGLLF-LJQANCHMSA-N
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| InChi Code |
InChI=1S/C23H22N6OS/c30-22(20-6-3-13-28(20)15-17-8-11-24-12-9-17)27-23-26-18(16-31-23)19-5-4-14-29(19)21-7-1-2-10-25-21/h1-3,6-13,16,19H,4-5,14-15H2,(H,26,27,30)/t19-/m1/s1
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| Chemical Name |
1-(pyridin-4-ylmethyl)-N-[4-[(2R)-1-pyridin-2-ylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
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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 (~290.34 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 | 2.3227 mL | 11.6136 mL | 23.2272 mL | |
| 5 mM | 0.4645 mL | 2.3227 mL | 4.6454 mL | |
| 10 mM | 0.2323 mL | 1.1614 mL | 2.3227 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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