General Information of the Compound
| Compound ID |
CP0373086
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| Compound Name |
8-(1-benzylpyrazol-4-yl)-1-ethyl-3-methyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C18H18N6O2
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| Molecular Weight |
350.382
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| Canonical SMILES |
CCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C18H18N6O2/c1-3-24-17(25)14-16(22(2)18(24)26)21-15(20-14)13-9-19-23(11-13)10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,20,21)
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| InChIKey |
JRNVLEAISASUBL-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