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Opicapone

CAS No.:
923287-50-7
Catalog Number:
AG00GU54
Molecular Formula:
C15H10Cl2N4O6
Molecular Weight:
413.1691
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$348
- +
10mg
99%
1 week
United States
$557
- +
50mg
99%
1 week
United States
$1710
- +
Product Description
Catalog Number:
AG00GU54
Chemical Name:
Opicapone
CAS Number:
923287-50-7
Molecular Formula:
C15H10Cl2N4O6
Molecular Weight:
413.1691
MDL Number:
MFCD19443745
IUPAC Name:
5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
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
InChI Key:
ASOADIZOVZTJSR-UHFFFAOYSA-N
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-]
UNII:
Y5929UIJ5N
Properties
Complexity:
557  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.998g/mol
Formal Charge:
0
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
413.167g/mol
Monoisotopic Mass:
411.998g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  
Literature
Title Journal
Opicapone as an adjunct to levodopa in patients with Parkinson's disease and end-of-dose motor fluctuations: a randomised, double-blind, controlled trial. The Lancet. Neurology 20160201
A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT). Journal of medicinal chemistry 20140626
Discovery of a long-acting, peripherally selective inhibitor of catechol-O-methyltransferase. Journal of medicinal chemistry 20100422
Properties