General Information of the Compound
| Compound ID |
CP0407888
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| Compound Name |
8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C23H22ClN7O3
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| Molecular Weight |
479.928
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(Cc2cc(on2)-c2ccc(Cl)cc2)c1
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| InChI |
InChI=1S/C23H22ClN7O3/c1-3-9-31-22(32)19-21(30(4-2)23(31)33)27-20(26-19)15-11-25-29(12-15)13-17-10-18(34-28-17)14-5-7-16(24)8-6-14/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
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| InChIKey |
PSHSAHVUUAGSSH-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