General Information of the Compound
| Compound ID |
CP0047864
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| Compound Name |
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid propyl ester
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| Structure |
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| Formula |
C22H27NO3S
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| Molecular Weight |
385.529
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| Canonical SMILES |
CCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)nc1-c1ccccc1
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| InChI |
InChI=1S/C22H27NO3S/c1-5-14-26-21(24)19-16(6-2)18(22(25)27-8-4)17(7-3)23-20(19)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3
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| InChIKey |
GWWOBTIPLRGIDS-UHFFFAOYSA-N
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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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3