General Information of the Compound
| Compound ID |
CP0373145
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| Compound Name |
3-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C20H21FN6O2
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| Molecular Weight |
396.426
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(F)c2)c1
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| InChI |
InChI=1S/C20H21FN6O2/c1-3-8-27-19(28)16-18(26(4-2)20(27)29)24-17(23-16)14-10-22-25(12-14)11-13-6-5-7-15(21)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,23,24)
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| InChIKey |
UNAVLTRDQJCVAE-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