General Information of the Compound
| Compound ID |
CP0855332
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| Compound Name |
N-(3-chlorobenzyl)-2-(4-(2-(1,3-dibutyl-2,4-dioxo-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 |
C33H41ClN6O4
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| Molecular Weight |
621.182
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| Canonical SMILES |
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCCC)c1=O
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| InChI |
InChI=1S/C33H41ClN6O4/c1-3-5-17-39-30-29(31(42)40(33(39)43)18-6-4-2)38-19-8-16-37(32(38)36-30)20-15-24-11-13-27(14-12-24)44-23-28(41)35-22-25-9-7-10-26(34)21-25/h7,9-14,21H,3-6,8,15-20,22-23H2,1-2H3,(H,35,41)
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| InChIKey |
KVXWWDUUFUYFRS-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