General Information of the Compound
| Compound ID |
CP0432814
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| Compound Name |
8-[3-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-1,2-oxazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C26H27F3N6O5
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| Molecular Weight |
560.533
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC2CN(C(=O)C2)c2ccc(cc2)C(F)(F)F)no1
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| InChI |
InChI=1S/C26H27F3N6O5/c1-3-9-33-23-21(24(37)34(10-4-2)25(33)38)30-22(31-23)18-12-19(32-40-18)39-14-15-11-20(36)35(13-15)17-7-5-16(6-8-17)26(27,28)29/h5-8,12,15H,3-4,9-11,13-14H2,1-2H3,(H,30,31)
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| InChIKey |
JXBFQNLEXOSTHP-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