General Information of the Compound
| Compound ID |
CP0422081
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| Compound Name |
3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
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| Structure |
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| Formula |
C23H21F3N8O3
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| Molecular Weight |
514.468
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(Cc2noc(n2)-c2ccc(cc2)C(F)(F)F)c1
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| InChI |
InChI=1S/C23H21F3N8O3/c1-3-9-34-21(35)17-19(33(4-2)22(34)36)30-18(29-17)14-10-27-32(11-14)12-16-28-20(37-31-16)13-5-7-15(8-6-13)23(24,25)26/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,29,30)
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| InChIKey |
QWEXAHRQNWDFGL-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