General Information of the Compound
| Compound ID |
CP0433188
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| Compound Name |
2-Cyclobutyl-6-methyl-4-phenylethynyl-pyridine-3,5-dicarboxylic acid 3-benzyl ester 5-ethyl ester
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| Structure |
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| Formula |
C29H27NO4
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| Molecular Weight |
453.538
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| Canonical SMILES |
CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
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| InChI |
InChI=1S/C29H27NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23H,3,10,15-16,19H2,1-2H3
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| InChIKey |
ZYFPVLHPFIAZGV-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: PT01827, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3