General Information of the Compound
| Compound ID |
CP0461141
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| Compound Name |
3-O-benzyl 5-O-ethyl 2-cyclobutyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
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| Structure |
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| Formula |
C29H29NO4
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| Molecular Weight |
455.554
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| Canonical SMILES |
CCOC(=O)C1=C(C)NC(C2CCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C29H29NO4/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/h4-9,11-14,23-24,30H,3,10,15-16,19H2,1-2H3
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| InChIKey |
MYCXJKBHFCZYIP-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