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Opicapone

CAT: 0931-T16398-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T16398-01Size:1 mg
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CAS Number
923287-50-7
Target
Transferase
Related Pathways
Metabolism
Purity
>99.99%
Bioactivity
Opicapone (BIA 9-1067) reduces the ATP content of the cells (IC50: 98 μM) . Opicapone is an effective third-generation catechol-O-methyltransferase inhibitor for the research of Parkinson's disease and motor fluctuations.
Smiles
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Molecular Formula
C15H10Cl2N4O6
Molecular Weight
413.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Opicapone

Opicapone is a ring assembly and an oxadiazole.

CAS Number923287-50-7
PubChem CID135565903
IUPAC Name5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
Molecular FormulaC15H10Cl2N4O6
Molecular Weight413.2
XLogP3.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity557
SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)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/h3-4,22-23H,1-2H3
InChIKey
ASOADIZOVZTJSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Opicapone
CAS: 923287-50-7
CID: 135565903
Formula: C15H10Cl2N4O6
MW: 413.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.2
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass411.9977394
Monoisotopic Mass411.9977394
Topological Polar Surface Area151 Ų
Heavy Atom Count27
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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