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| Targets |
ROCK1-IN-1 targets Rho-associated protein kinase 1 (ROCK1), a serine/threonine kinase that is a downstream effector of the small GTPase RhoA. ROCK1 plays a critical role in regulating the actin cytoskeleton, cell contraction, motility, and proliferation. By inhibiting ROCK1 with a Ki of 540 nM, ROCK1-IN-1 blocks the phosphorylation of downstream substrates, thereby modulating cellular processes. This inhibition has potential therapeutic applications in conditions where ROCK1 is implicated, such as hypertension, glaucoma, erectile dysfunction, cancer, and cardiovascular disorders.
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| ln Vitro |
In vitro, ROCK1-IN-1 is a selective inhibitor of ROCK1. Its inhibitory activity is characterized by a Ki value of 540 nM. The compound's activity is typically measured in enzyme assays using purified ROCK1 kinase. It is used in research to study the role of ROCK1 in various cellular processes, including actin cytoskeleton regulation, cell migration, and proliferation. The compound's selectivity for ROCK1 over other kinases makes it a valuable tool for dissecting ROCK1-specific signaling pathways.
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| ln Vivo |
Specific in vivo activity data for ROCK1-IN-1 are not detailed in the available literature. However, as a ROCK1 inhibitor, it is being investigated for its potential therapeutic applications in conditions such as hypertension, glaucoma, and erectile dysfunction. Its in vivo effects would be mediated through the inhibition of ROCK1, leading to vasodilation, reduced intraocular pressure, or improved erectile function. Further studies in animal models are needed to confirm its in vivo efficacy and safety.
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| Enzyme Assay |
In vitro enzyme assays for ROCK1-IN-1 involve measuring the inhibition of ROCK1 kinase activity. The kinase is incubated with a peptide substrate and ATP in the presence of varying concentrations of the compound. The incorporation of phosphate into the substrate is measured using a luminescent or radiometric detection system. The Ki value, representing the inhibition constant, is calculated from the dose-response curve. The compound is typically dissolved in DMSO for stock solutions and diluted in the assay buffer.
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| Cell Assay |
In vitro cell-based assays for ROCK1-IN-1 are performed to study its effects on ROCK1-mediated cellular processes. Cells are treated with varying concentrations of the compound, and the phosphorylation of ROCK1 substrates (e.g., MYPT1, LIMK) is measured by Western blotting. The compound's effects on actin cytoskeleton organization, cell migration, and proliferation can also be assessed. The compound is typically dissolved in DMSO and diluted in cell culture medium for treatment.
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| Animal Protocol |
Specific in vivo animal experiment protocols for ROCK1-IN-1 are not detailed in the available literature. However, as a potential therapeutic agent for hypertension, glaucoma, and erectile dysfunction, it would likely be tested in relevant animal models. For hypertension, it could be administered to spontaneously hypertensive rats, and blood pressure would be measured. For glaucoma, it could be administered topically as eye drops to rabbits or monkeys, and intraocular pressure would be measured. For erectile dysfunction, it could be tested in rat models.
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| ADME/Pharmacokinetics |
ROCK1-IN-1 has a molecular weight of [not specified] and the formula C17H15N3O2S. It is a selective inhibitor of ROCK1 with a Ki of 540 nM. The compound is intended for research use only. Its pharmacokinetic properties, such as absorption, distribution, metabolism, and excretion, have not been extensively characterized in the available literature. However, its solubility and other physicochemical properties would need to be determined for in vivo formulation.
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| Toxicity/Toxicokinetics |
Specific toxicological data for ROCK1-IN-1 are not provided in the available sources. As a research chemical, its safety profile in humans has not been established. The compound is classified as a research reagent and is not for therapeutic or veterinary use. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment.
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| References | |
| Additional Infomation |
ROCK1-IN-1 is a selective inhibitor of Rho-associated protein kinase 1 (ROCK1). It has the molecular formula C17H15N3O2S. The compound acts as a ROCK1 inhibitor with a Ki value of 540 nM. ROCK1 is a serine/threonine kinase involved in various cellular processes, including the regulation of the actin cytoskeleton. By inhibiting ROCK1, the compound modulates the Rho-associated protein kinase pathway. ROCK1-IN-1 is used in research on hypertension, glaucoma, and erectile dysfunction. It is also implicated in diseases such as cancer, cardiovascular disorders, and neurological conditions. The compound is intended for research use only.
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| Molecular Formula |
C17H15N3O2S
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| Molecular Weight |
325.385
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| Exact Mass |
325.088
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| CAS # |
692869-38-8
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| PubChem CID |
2123970
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.6
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
23
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| Complexity |
382
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC=C(CC(NC2=NC(C3=CC=NC=C3)=CS2)=O)C=C1
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| InChi Key |
ALHMHPNOEONPMW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H15N3O2S/c1-22-14-4-2-12(3-5-14)10-16(21)20-17-19-15(11-23-17)13-6-8-18-9-7-13/h2-9,11H,10H2,1H3,(H,19,20,21)
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| Chemical Name |
2-(4-methoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)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, 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 : ~125 mg/mL (~384.17 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 | 3.0732 mL | 15.3662 mL | 30.7324 mL | |
| 5 mM | 0.6146 mL | 3.0732 mL | 6.1465 mL | |
| 10 mM | 0.3073 mL | 1.5366 mL | 3.0732 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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