117568-28-2
Chemical Structure
COMT-IN-3
- CAS No.: 117568-28-2
- Formula:C8H6N2O4
- Molecular Weight:194.14
IUPAC Name: 2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
InChIKey: UBLFQBDSTJATJY-UHFFFAOYSA-N
SMILES: N#CCC1=CC(O)=C(C=C1[N+]([O-])=O)O
Biological Activity: 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[1].
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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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