General Information of the Compound
| Compound ID |
CP0503948
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| Compound Name |
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-diisobutyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C23H27FN6O2
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| Molecular Weight |
438.507
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| Canonical SMILES |
CC(C)Cn1c2nc([nH]c2c(=O)n(CC(C)C)c1=O)-c1cnn(Cc2cccc(F)c2)c1
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| InChI |
InChI=1S/C23H27FN6O2/c1-14(2)10-29-21-19(22(31)30(23(29)32)11-15(3)4)26-20(27-21)17-9-25-28(13-17)12-16-6-5-7-18(24)8-16/h5-9,13-15H,10-12H2,1-4H3,(H,26,27)
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| InChIKey |
JFDKUGGNCNTTKG-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