General Information of the Compound
| Compound ID |
CP0507906
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| Compound Name |
3-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(2-methylpropyl)-7H-purine-2,6-dione
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| Structure |
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| Formula |
C21H23FN6O2
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| Molecular Weight |
410.453
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| Canonical SMILES |
CCn1c2nc([nH]c2c(=O)n(CC(C)C)c1=O)-c1cnn(Cc2cccc(F)c2)c1
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| InChI |
InChI=1S/C21H23FN6O2/c1-4-27-19-17(20(29)28(21(27)30)10-13(2)3)24-18(25-19)15-9-23-26(12-15)11-14-6-5-7-16(22)8-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,25)
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| InChIKey |
GAWJBBKIZMQUCV-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