General Information of the Compound
| Compound ID |
CP0860864
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| Compound Name |
2-(4-(2-(2,4-dioxo-1,3-dipropyl-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)ethyl)phenoxy)-N-(3-(pyrrolidin-1-yl)propyl)acetamide
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| Structure |
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| Formula |
C31H45N7O4
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| Molecular Weight |
579.746
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| Canonical SMILES |
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN3CCCC3)cc2)n(CCC)c1=O
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| InChI |
InChI=1S/C31H45N7O4/c1-3-15-37-28-27(29(40)38(16-4-2)31(37)41)36-21-8-20-35(30(36)33-28)22-13-24-9-11-25(12-10-24)42-23-26(39)32-14-7-19-34-17-5-6-18-34/h9-12H,3-8,13-23H2,1-2H3,(H,32,39)
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| InChIKey |
LQACDMXCPWZWLJ-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