General Information of the Compound
| Compound ID |
CP0855331
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| Compound Name |
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)-N-(3-methoxybenzyl)acetamide
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| Structure |
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| Formula |
C34H44N6O5
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| Molecular Weight |
616.763
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| Canonical SMILES |
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(OC)c3)cc2)n(CCCC)c1=O
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| InChI |
InChI=1S/C34H44N6O5/c1-4-6-18-39-31-30(32(42)40(34(39)43)19-7-5-2)38-20-9-17-37(33(38)36-31)21-16-25-12-14-27(15-13-25)45-24-29(41)35-23-26-10-8-11-28(22-26)44-3/h8,10-15,22H,4-7,9,16-21,23-24H2,1-3H3,(H,35,41)
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| InChIKey |
TXGKLRCXBKGTOQ-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