opicapone   Click here for help

GtoPdb Ligand ID: 8988

Synonyms: BIA 9-1067 | compound 37d [PMID: 20334432] [2] | Ongentys® | Ontilyv®
Approved drug
opicapone is an approved drug (EMA & UK (2016), FDA 2020)
Compound class: Synthetic organic
Comment: Opicapone is a novel third generation, long-acting catechol-O-methyltransferase (COMT) inhibitor [2]. This mechanism reduces peripheral degradation of levodopa as used as Parkinson's disease therapy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 123.17
Molecular weight 412
XLogP 3.54
No. Lipinski's rules broken 0
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Canonical SMILES OC1=CC(=c2o[nH]c(n2)c2c(C)c(Cl)c([n+](c2Cl)[O-])C)C=C(C1=O)[N+](=O)[O-]
Isomeric SMILES OC1=C/C(=c/2\o[nH]c(n2)c2c(C)c(Cl)c([n+](c2Cl)[O-])C)/C=C(C1=O)[N+](=O)[O-]
InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22H,1-2H3,(H,18,19)/b15-7-
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & UK (2016), FDA 2020)
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9268 opicapone
Synonyms Click here for help
BIA 9-1067 | compound 37d [PMID: 20334432] [2] | Ongentys® | Ontilyv®
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9679750
Reactome Reaction Reactome logo R-HSA-9679775
Other databases
CAS Registry No. 923287-50-7
GtoPdb PubChem SID 310264766
PubChem CID 135565903
Search Google for chemical match using the InChIKey HVGGGVAREUUJQV-CHHVJCJISA-N
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UniChem Compound Search for chemical match using the InChIKey HVGGGVAREUUJQV-CHHVJCJISA-N
UniChem Connectivity Search for chemical match using the InChIKey HVGGGVAREUUJQV-CHHVJCJISA-N