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Cat. No.: 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.

For research use only. We do not sell to patients.

CAS No.: 117568-28-2
Formula: C₈H₆N₂O₄
Molecular Weight:194.14

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

COMT-IN-3 Chemical Structure

CAS No.: 117568-28-2

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Use of MCE Products

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

Biological Activity
- Description
- In Vitro
Chemical Information
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Biological Activity

Description

In Vitro

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.

Chemical Information

CAS No. 117568-28-2
Molecular Weight 194.14
Formula C₈H₆N₂O₄
SMILES

N#CCC1=CC(O)=C(C=C1[N+]([O-])=O)O
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Room temperature in continental US; may vary elsewhere.
Storage

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

Purity & Documentation

Handling Instructions (2659 KB)

References

[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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Help & FAQs

How should lyophilized recombinant proteins be reconstituted and stored?

1. Before opening the cap, centrifuge the vial at 13000 rpm for 20-30 seconds. This step will ensure that any lyophilized powder that may have adhered to the cap or walls is collected at the bottom of the vial, minimizing the risk of product loss.

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