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Chemical structure of Entacapone

GC17334

Entacapone

Also known as (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

Entacapone is a potent, reversible, peripherally acting and orally active inhibitor of catechol-O-methyltransferase (COMT), which effectively inhibits rat liver total COMT with IC50 and Ki values of 20·1nM and 10·7nM, respectively

ChemicalCAS130929-57-6MW305.29FormulaC14H15N3O5
CAS number
130929-57-6
Molecular weight
305.29
Formula
C14H15N3O5
Solubility
60mg/mL in DMSO, ≥ 12·65 mg/mL in EtOH with ultrasonic
InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
Catalogue number
GC17334
Brand
GLPBIO
Computed properties PubChem CID 5281081 · XLogP 2.1 · TPSA 130 Ų · H-bond donors 2
XLogP
2.1
TPSA
130 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
22

SMILES CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N

Computed descriptors from PubChem (CID 5281081), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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