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Entacapone

CAT: 0931-T2216-02Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T2216-02Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130929-57-6
Target
Transferase
Related Pathways
Metabolism
Purity
>99.99%
Bioactivity
Entacapone is a potent and specific peripheral catechol-O-methyltransferase (COMT) inhibitor with an IC50 of 151 nM. Entacapone is also a potential obesity-related gene (FTO) inhibitor that can inhibit FTO demethylation activity and be used in the study of metabolic diseases.
Smiles
CCN(CC)C(=O)C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Molecular Formula
C14H15N3O5
Molecular Weight
305.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Entacapone

Entacapone is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as a central nervous system drug, an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug and an antidyskinesia agent. It is a nitrile, a monocarboxylic acid amide, a member of catechols and a member of 2-nitrophenols.

CAS Number130929-57-6
PubChem CID5281081
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Molecular FormulaC14H15N3O5
Molecular Weight305.29
XLogP2.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity500
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of Entacapone
CAS: 130929-57-6
CID: 5281081
Formula: C14H15N3O5
MW: 305.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.29
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass305.10117059
Monoisotopic Mass305.10117059
Topological Polar Surface Area130 Ų
Heavy Atom Count22
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A4168-100Entacapone

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