General Information of the Compound
| Compound ID |
CP0511562
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| Compound Name |
3-(2-(cyclopropylamino)-7-(2-methoxybenzyl)-8-oxo-7H-purin-9(8H)-yl)benzonitrile
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| Structure |
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| Formula |
C23H20N6O2
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| Molecular Weight |
412.453
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| Canonical SMILES |
COc1ccccc1Cn1c2cnc(NC3CC3)nc2n(-c2cccc(c2)C#N)c1=O
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| InChI |
InChI=1S/C23H20N6O2/c1-31-20-8-3-2-6-16(20)14-28-19-13-25-22(26-17-9-10-17)27-21(19)29(23(28)30)18-7-4-5-15(11-18)12-24/h2-8,11,13,17H,9-10,14H2,1H3,(H,25,26,27)
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| InChIKey |
FJOFZPIYAYYCHF-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