ENTACAPONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N04BX02
UNII 4975G9NM6T
EPA CompTox DTXSID5046439

Structure

InChI Key JRURYQJSLYLRLN-BJMVGYQFSA-N
Smiles CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N3O5
Molecular Weight 305.29
AlogP 1.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 127.7
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Catechol O-methyltransferase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 21.9
Enzyme Transferase
- 3.02-386 - - 15-98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Dengue virus
- - - - 21
Homo sapiens
- 386 - - 21.9-77
Mus musculus
- - - - 15-93.6
Mycobacterium tuberculosis
- - - - 47
Rattus norvegicus
- 3.02-230 - - 20-98
West Nile virus
- - - - 32.4

Target Conservation

Protein: Catechol O-methyltransferase
Description: Catechol O-methyltransferase
Organism : Homo sapiens
P21964 ENSG00000093010

Cross References

Resources Reference
ChEBI 4798
ChEMBL CHEMBL953
DrugBank DB00494
DrugCentral 1018
FDA SRS 4975G9NM6T
Human Metabolome Database HMDB0012226
Guide to Pharmacology 6647
KEGG C07943
PDB PD9
PharmGKB PA164748726
PubChem 5281081
SureChEMBL SCHEMBL34504
ZINC ZINC000035342787
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