General Information of the Compound
| Compound ID |
CP0432813
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| Compound Name |
3-ethyl-8-[1-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C25H26F3N7O3
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| Molecular Weight |
529.523
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC2CN(C(=O)C2)c2ccc(cc2)C(F)(F)F)c1
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| InChI |
InChI=1S/C25H26F3N7O3/c1-3-9-34-23(37)20-22(33(4-2)24(34)38)31-21(30-20)16-11-29-32(14-16)12-15-10-19(36)35(13-15)18-7-5-17(6-8-18)25(26,27)28/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3,(H,30,31)
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| InChIKey |
VTWJQIYQJKMCSP-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