General Information of the Compound
| Compound ID |
CP0487097
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| Compound Name |
2-Benzo[1,3]dioxol-5-yl-N-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-acetamide
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| Structure |
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| Formula |
C24H27N7O5
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| Molecular Weight |
493.524
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Cc2ccc3OCOc3c2)nn1C
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| InChI |
InChI=1S/C24H27N7O5/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-12-18(28-29(15)3)25-19(32)11-14-6-7-16-17(10-14)36-13-35-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,26,27)(H,25,28,32)
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| InChIKey |
IQVGXCPJELEFKC-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