General Information of the Compound
| Compound ID |
CP0430511
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| Compound Name |
2-[5-(1,3-Diisobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-methyl-2H-pyrazol-3-yloxy]-N-(4-fluoro-phenyl)-acetamide
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| Structure |
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| Formula |
C25H30FN7O4
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| Molecular Weight |
511.558
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| Canonical SMILES |
CC(C)Cn1c2nc([nH]c2c(=O)n(CC(C)C)c1=O)-c1cc(OCC(=O)Nc2ccc(F)cc2)n(C)n1
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| InChI |
InChI=1S/C25H30FN7O4/c1-14(2)11-32-23-21(24(35)33(25(32)36)12-15(3)4)28-22(29-23)18-10-20(31(5)30-18)37-13-19(34)27-17-8-6-16(26)7-9-17/h6-10,14-15H,11-13H2,1-5H3,(H,27,34)(H,28,29)
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| InChIKey |
HJKKLUSNLZNJEQ-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