General Information of the Compound
| Compound ID |
CP0378476
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| Compound Name |
8-[1-[[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C26H28F3N7O4
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| Molecular Weight |
559.549
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC2CCN(C2=O)c2ccc(OC(F)(F)F)cc2)c1
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| InChI |
InChI=1S/C26H28F3N7O4/c1-3-10-35-22-20(24(38)36(11-4-2)25(35)39)31-21(32-22)17-13-30-33(15-17)14-16-9-12-34(23(16)37)18-5-7-19(8-6-18)40-26(27,28)29/h5-8,13,15-16H,3-4,9-12,14H2,1-2H3,(H,31,32)
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| InChIKey |
NRRYCEINQLPTLE-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