General Information of the Compound
| Compound ID |
CP0373147
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| Compound Name |
8-(1-benzylpyrazol-4-yl)-3-methyl-1-(2-methylpropyl)-7H-purine-2,6-dione
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| Structure |
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| Formula |
C20H22N6O2
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| Molecular Weight |
378.436
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| Canonical SMILES |
CC(C)Cn1c(=O)n(C)c2nc([nH]c2c1=O)-c1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C20H22N6O2/c1-13(2)10-26-19(27)16-18(24(3)20(26)28)23-17(22-16)15-9-21-25(12-15)11-14-7-5-4-6-8-14/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
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| InChIKey |
MHPWKGIBRFKMRN-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