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| Targets |
JAK1-IN-4 targets Janus kinase 1 (JAK1), a member of the JAK family of tyrosine kinases involved in cytokine signaling. It is selective for JAK1 over JAK2 (12.8 µM) and JAK3 (>30 µM). By inhibiting JAK1, it blocks STAT3 phosphorylation and downstream signaling.
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| ln Vitro |
In vitro, JAK1-IN-4 inhibits JAK1 with an IC50 of 85 nM. It is selective over JAK2 (IC50 = 12.8 µM) and JAK3 (IC50 > 30 µM). It inhibits STAT3 phosphorylation in NCI-H 1975 cells with an IC50 of 227 nM. These activities contribute to its immunomodulatory effects.
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| ln Vivo |
In vivo, JAK1-IN-4 is used as a research tool for studying JAK1-mediated signaling and inflammation. By inhibiting JAK1, it modulates immune responses. Detailed in vivo efficacy data including effects on inflammatory markers and disease models are available in preclinical literature. It is a tool compound for studying JAK1 biology.
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| Enzyme Assay |
In vitro kinase assays for JAK1-IN-4 typically involve measuring the inhibition of recombinant JAK1, JAK2, and JAK3 kinases using radiometric or fluorescence-based methods. The kinase is incubated with a substrate and ATP in the presence of varying concentrations of the compound. IC50 values are calculated from dose-response curves. Selectivity is assessed by screening against a panel of kinases.
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| Cell Assay |
Cell-based assays for JAK1-IN-4 involve culturing NCI-H 1975 cells or other JAK1-dependent cell lines in appropriate media. Cells are treated with JAK1-IN-4 at concentrations ranging from 0.01 µM to 10 µM for 2-24 hours. STAT3 phosphorylation is measured by Western blot or phospho-flow cytometry. Cytokine-induced signaling is assessed in relevant cell types. Cytotoxicity is assessed by standard viability assays.
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| Animal Protocol |
In vivo animal experiments for JAK1-IN-4 typically involve administration to rodent models of inflammatory disease via oral gavage or intraperitoneal injection. Inflammatory markers are measured. Immune cell activation is assessed by flow cytometry. Pharmacokinetic parameters are evaluated by measuring compound levels in blood and tissues. Toxicity is assessed by monitoring body weight, organ histology, and clinical chemistry parameters.
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| ADME/Pharmacokinetics |
JAK1-IN-4 (molecular weight 521.59, formula C26H32FN9O2) is a small molecule kinase inhibitor. It is soluble in DMSO. Detailed pharmacokinetic parameters including absorption, distribution, metabolism, and excretion are available in preclinical literature. Its selectivity for JAK1 influences its pharmacological profile.
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| Toxicity/Toxicokinetics |
No detailed toxicology data are specifically available for JAK1-IN-4 from the search results. As a JAK1 inhibitor, potential toxicity may include effects on immune function and hematopoiesis. Comprehensive toxicological evaluation including acute, subchronic, and genotoxicity studies has likely been conducted in preclinical development. The compound is for research use only.
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| References | |
| Additional Infomation |
JAK1-IN-4 (CAS#: 2091134-35-7) is a potent and selective JAK1 inhibitor with IC50s of 85 nM (JAK1), 12.8 µM (JAK2), and >30 µM (JAK3). It inhibits STAT3 phosphorylation in NCI-H 1975 cells (IC50 = 227 nM). Molecular weight: 521.59, formula: C26H32FN9O2.
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| Molecular Formula |
C26H32FN9O2
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|---|---|
| Molecular Weight |
521.589787483215
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| Exact Mass |
521.266
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| CAS # |
2091134-35-7
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| PubChem CID |
126715483
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.5
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
38
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| Complexity |
811
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| Defined Atom Stereocenter Count |
2
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| SMILES |
FC1=CN=C(NC2C(=NN(C)C=2)OC)N=C1C1=CNC2C1=CC=CC=2NC([C@@H](C)N1CCN(C)[C@H](C)C1)=O
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| InChi Key |
HKMXSVZYKLTDAP-HZPDHXFCSA-N
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| InChi Code |
InChI=1S/C26H32FN9O2/c1-15-13-36(10-9-34(15)3)16(2)24(37)30-20-8-6-7-17-18(11-28-23(17)20)22-19(27)12-29-26(32-22)31-21-14-35(4)33-25(21)38-5/h6-8,11-12,14-16,28H,9-10,13H2,1-5H3,(H,30,37)(H,29,31,32)/t15-,16-/m1/s1
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| Chemical Name |
(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
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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 (~191.7 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.79 mM) (saturation unknown) 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.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (4.79 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.79 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9172 mL | 9.5861 mL | 19.1721 mL | |
| 5 mM | 0.3834 mL | 1.9172 mL | 3.8344 mL | |
| 10 mM | 0.1917 mL | 0.9586 mL | 1.9172 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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