General Information of the Compound
| Compound ID |
CP0855330
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| Compound Name |
N-(4-chlorobenzyl)-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)acetamide
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| Structure |
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| Formula |
C31H37ClN6O4
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| Molecular Weight |
593.128
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| Canonical SMILES |
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)n(CCC)c1=O
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| InChI |
InChI=1S/C31H37ClN6O4/c1-3-15-37-28-27(29(40)38(16-4-2)31(37)41)36-18-5-17-35(30(36)34-28)19-14-22-8-12-25(13-9-22)42-21-26(39)33-20-23-6-10-24(32)11-7-23/h6-13H,3-5,14-21H2,1-2H3,(H,33,39)
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| InChIKey |
OBCBOCPBZOTEPP-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