General Information of the Compound
| Compound ID |
CP0545836
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| Compound Name |
2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]-N-(3-phenylpropyl)acetamide
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| Structure |
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| Formula |
C25H27N5O4
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| Molecular Weight |
461.522
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCCc2ccccc2)cc1
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| InChI |
InChI=1S/C25H27N5O4/c1-2-15-30-24(32)21-23(29-25(30)33)28-22(27-21)18-10-12-19(13-11-18)34-16-20(31)26-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,26,31)(H,27,28)(H,29,33)
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| InChIKey |
JXEMZKZYSVZRID-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3