General Information of the Compound
| Compound ID |
CP0443759
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| Compound Name |
4-{2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetylamino}-benzoic acid methyl ester
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| Structure |
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| Formula |
C27H29N5O6
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| Molecular Weight |
519.558
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)OC)cc1
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| InChI |
InChI=1S/C27H29N5O6/c1-4-14-31-24-22(25(34)32(15-5-2)27(31)36)29-23(30-24)17-8-12-20(13-9-17)38-16-21(33)28-19-10-6-18(7-11-19)26(35)37-3/h6-13H,4-5,14-16H2,1-3H3,(H,28,33)(H,29,30)
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| InChIKey |
KRCHPUAHJLFBTQ-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3