General Information of the Compound
| Compound ID |
CP0405103
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| Compound Name |
8-(1-benzyl-1H-pyrazol-4-yl)-1-isobutyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C19H20N6O2
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| Molecular Weight |
364.409
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| Canonical SMILES |
CC(C)Cn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C19H20N6O2/c1-12(2)9-25-18(26)15-17(23-19(25)27)22-16(21-15)14-8-20-24(11-14)10-13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)(H,23,27)
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| InChIKey |
HHCAKTUURWOQFA-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