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製品番号: HY-W761397

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COMT-IN-3

COMT-IN-3 is a competitive inhibitor of soluble catechol-O-methyltransferase (S-COMT). COMT-IN-3 coordinates with the Mg²⁺ ion at the COMT active site via its catechol hydroxyl group, and its nitro group, as a strong electron-withdrawing substituent, further enhances the binding affinity. COMT-IN-3 interacts with the hydrophobic residues Trp38, Met40, and Trp143 at the back of the active site via its neutral nitrile tail, thereby competitively inhibiting COMT activity. COMT-IN-3 can be used in research related to Parkinson's disease.

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CAS 番号: 117568-28-2
分子式: C₈H₆N₂O₄
分子量:194.14

保管条件:

Please store the product under the recommended conditions in the Certificate of Analysis.

COMT-IN-3 構造式

CAS 番号: 117568-28-2

価格（税別）

Amount: USD 0.00

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Use of MCE Products

Strong Fluorescence Signal / Multi-Disciplinary Applications / High Fluorescence Specificity

生物活性

製品説明

体外実験

COMT-IN-3 (compound 10) (10-100 μM; 60 min) significantly inhibits soluble COMT^[1].
COMT-IN-3 (0.2 mM) exhibits two pK_a values, determined as 6.23 and 10.83 via absorption spectroscopy^[1].
COMT-IN-3 exhibits strong binding affinity to the active site of COMT (PDB ID: 2CL5), with a docking score of -7.4, and its binding is significantly affected by in silico mutation of Trp38 to Ala^[1].
COMT-IN-3 shows a total electronic binding energy of -215.4 kcal/mol with COMT, with ab initio calculations revealing a strong Mg²⁺ interaction energy of -323 kcal/mol and a low desolvation penalty of 19 kcal/mol^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

化学情報

CAS 番号 117568-28-2
分子量 194.14
分子式 C₈H₆N₂O₄
SMILES

N#CCC1=CC(O)=C(C=C1[N+]([O-])=O)O
輸送条件

Room temperature in continental US; may vary elsewhere.
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

取扱説明書 (2659 KB)

参考文献

[1]. Katherine Hatstat A, et al. Synthesis and analysis of novel catecholic ligands as inhibitors of catechol-O-methyltransferase. Bioorganic & medicinal chemistry letters. 2023 May 15;88:129286.

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