General Information of the Compound
| Compound ID |
CP0091627
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| Compound Name |
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
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| Synonyms |
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
(E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide
2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide
COM-998
Comtan
Comtan (TN)
Comtess
Entacapona
Entacapona [INN-Spanish]
Entacapone
Entacapone (JAN/USAN/INN)
Entacapone [USAN:INN]
Entacaponum
Entacaponum [INN-Latin]
KB475572
N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide
Novartis brand of entacapone
OR 611
OR-611
Orion brand of entacapone
Stalevo (TN)
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| Structure |
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| Formula |
C14H15N3O5
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| Molecular Weight |
305.29
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| Canonical SMILES |
CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
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| 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+
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| InChIKey |
JRURYQJSLYLRLN-BJMVGYQFSA-N
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| CAS |
116314-67-1
130929-57-6
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03222, ATP-binding cassette sub-family C member 3
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT04542, Bile salt export pump
Protein ID: PT03308, G-protein coupled receptor 35
Clinical Information about the Compound