General Information of the Compound
| Compound ID |
CP0447456
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| Compound Name |
3-ethyl-8-[1-[[5-oxo-1-[3-(trifluoromethoxy)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 |
C25H26F3N7O4
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| Molecular Weight |
545.522
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC2CN(C(=O)C2)c2cccc(OC(F)(F)F)c2)c1
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| InChI |
InChI=1S/C25H26F3N7O4/c1-3-8-34-23(37)20-22(33(4-2)24(34)38)31-21(30-20)16-11-29-32(14-16)12-15-9-19(36)35(13-15)17-6-5-7-18(10-17)39-25(26,27)28/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,30,31)
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| InChIKey |
NIFOWRVYKLNFMI-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