COX-2-IN-71
COX-2-IN-71 is a selective cyclooxygenase-2 (COX-2) inhibitor with an IC50 of 0.18 μM, and shows relatively weak inhibitory activity against COX-1 with an IC50 of 65.0 μM. COX-2-IN-71 is predicted to possess favorable drug-likeness, high gastrointestinal absorption, and compliance with Lipinski's rule of five. COX-2-IN-71 can be used for research on inflammatory diseases.
商品は「研究用試薬」です。人や動物の医療用・臨床診断用・食品用の製品ではありません。
研究用途以外に使用した場合、当社は一切の責任を負いかねます。
- 分子式: C19H20N4O3S
- 分子量:384.45
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保管条件:
Please store the product under the recommended conditions in the Certificate of Analysis.
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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生物活性
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化学情報
- 純度とドキュメンテーション
- 参考文献
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Help & FAQs
生物活性
製品説明
IC50 & Target
[1]|
COX-2 0.18 μM (IC50) |
COX-1 65 μM (IC50) |
体外実験
COX-2-IN-71 (Compound 3a) (0.1-100 μM; 5 min) is a potent and selective COX-2 inhibitor in cell-free enzyme assays, with COX-2 and COX-1 IC50 values of 0.18 and 65 μM, respectively, and a selectivity index of 361.1[1].
COX-2-IN-71 forms three hydrogen bonds (Gln192, Ser353, Phe518), one cation-π interaction (Arg120), and one π-π interaction (Tyr355) with the COX-2 active site, as shown by molecular docking[1].
COX-2-IN-71 (100 ns) shows a stable binding mode in molecular dynamics simulations, with the protein RMSD maintained at 2.2-2.7 Å[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only. .
化学情報
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分子量 384.45
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分子式 C19H20N4O3S
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SMILES
CC1=CC=CC(N2OC[C@@H](N3C=CN=C3)[C@@H]2C4=CC=C(S(=O)(N)=O)C=C4)=C1
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輸送条件
Room temperature in continental US; may vary elsewhere.
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保管条件
Please store the product under the recommended conditions in the Certificate of Analysis.
純度とドキュメンテーション
参考文献
Calculators
濃度 (開始) × 体積 (開始) = 濃度 (終了) × 体積 (終了)
COX-2-IN-71 関連分類
HY-189395 関連分類
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