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| Targets |
ROCK-IN-1 targets Rho-associated protein kinase 2 (ROCK2), a serine/threonine kinase that is a downstream effector of the small GTPase RhoA. ROCK2 is involved in various cellular processes including cytoskeletal dynamics, cell contraction, migration, and proliferation. By inhibiting ROCK2 activity, ROCK-IN-1 modulates these processes, making it useful for studying ROCK-mediated signaling.
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| ln Vitro |
ROCK-IN-1 has an EC50 of 200 nM, indicating significant cellular efficacy[1].
In vitro, ROCK-IN-1 potently inhibits ROCK2 with an IC₅₀ of 1.2 nM. It shows potent cellular efficacy with an EC₅₀ of 200 nM. The compound's activity is assessed using kinase inhibition assays with purified ROCK2 enzyme and cell-based assays measuring ROCK-mediated cellular responses such as stress fiber formation and cell contraction. |
| ln Vivo |
In vivo activity data for ROCK-IN-1 are limited in the published literature. As a potent ROCK2 inhibitor, it has potential applications in studying neurological disorders and inflammation-related diseases. Further in vivo studies are needed to evaluate its efficacy and safety in animal models of these conditions.
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| Enzyme Assay |
In vitro kinase inhibition assays for ROCK-IN-1 are performed using purified ROCK2 enzyme. The kinase is incubated with a peptide substrate and ATP in the presence of increasing concentrations of the compound. The extent of phosphorylation is measured using radiometric, fluorometric, or ELISA-based methods, and the IC₅₀ (1.2 nM) is calculated from the inhibition curve.
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| Cell Assay |
In vitro cellular assays for ROCK-IN-1 are performed using cell lines such as fibroblasts or vascular smooth muscle cells. Cells are treated with the compound, and ROCK-mediated cellular responses are assessed. Stress fiber formation is evaluated by phalloidin staining of F-actin. Cell contraction is measured using collagen gel contraction assays. The EC₅₀ (200 nM) is calculated from concentration-response curves.
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| Animal Protocol |
In vivo animal experiments for ROCK-IN-1 are not extensively documented. As a potential therapeutic for neurological and inflammatory diseases, in vivo studies would typically involve administration to animal models of these conditions. The compound would be administered via appropriate routes, and efficacy would be assessed by measuring disease severity, behavioral outcomes, and biochemical markers.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of ROCK-IN-1 have not been systematically characterized. The compound has a molecular weight of 335.37 and molecular formula C₂₀H₁₈FN₃O. It is soluble in DMSO. The compound should be stored appropriately to maintain stability. Further PK studies are needed to determine its absorption, distribution, metabolism, and excretion profile.
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| Toxicity/Toxicokinetics |
Toxicological data for ROCK-IN-1 are not extensively reported. As a research-use compound, its safety profile has not been formally evaluated in comprehensive preclinical toxicology studies. The compound is intended for research purposes only and is not approved for human therapeutic use. Standard laboratory safety precautions should be followed when handling this compound.
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| References | |
| Additional Infomation |
ROCK-IN-1 is a potent ROCK2 inhibitor with CAS number 934387-35-6, molecular formula C₂₀H₁₈FN₃O, and molecular weight 335.37. It inhibits ROCK2 with an IC₅₀ of 1.2 nM and shows potent cellular efficacy with an EC₅₀ of 200 nM. It is used in neurological and inflammation research. This product is for research use only.
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| Molecular Formula |
C20H18FN3O
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|---|---|
| Molecular Weight |
335.374827861786
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| Exact Mass |
335.143
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| CAS # |
934387-35-6
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| PubChem CID |
16666062
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| Appearance |
White to light yellow solid powder
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| LogP |
2.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
25
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| Complexity |
433
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC1C=CC(=CC=1)C1C=C(C(NC2C=CN=CC=2)=O)C=CC=1C(C)N
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| InChi Key |
JJNXXPMAFUVGRU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H18FN3O/c1-13(22)18-7-4-15(20(25)24-17-8-10-23-11-9-17)12-19(18)14-2-5-16(21)6-3-14/h2-13H,22H2,1H3,(H,23,24,25)
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| Chemical Name |
4-(1-aminoethyl)-3-(4-fluorophenyl)-N-pyridin-4-ylbenzamide
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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 : ~100 mg/mL (~298.18 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 | 2.9818 mL | 14.9089 mL | 29.8178 mL | |
| 5 mM | 0.5964 mL | 2.9818 mL | 5.9636 mL | |
| 10 mM | 0.2982 mL | 1.4909 mL | 2.9818 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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