General Information of the Compound
| Compound ID |
CP0407886
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| Compound Name |
1-ethyl-3-methyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
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| Structure |
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| Formula |
C19H17F3N6O2
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| Molecular Weight |
418.379
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| Canonical SMILES |
CCn1c(=O)n(C)c2nc([nH]c2c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1
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| InChI |
InChI=1S/C19H17F3N6O2/c1-3-28-17(29)14-16(26(2)18(28)30)25-15(24-14)12-8-23-27(10-12)9-11-5-4-6-13(7-11)19(20,21)22/h4-8,10H,3,9H2,1-2H3,(H,24,25)
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| InChIKey |
NQHWKHKLUZDJPK-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