General Information of the Compound
| Compound ID |
CP0413108
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| Compound Name |
8-[1-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C26H30ClFN8O3
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| Molecular Weight |
557.03
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC(=O)N2CCN(CC2)c2ccc(F)c(Cl)c2)c1
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| InChI |
InChI=1S/C26H30ClFN8O3/c1-3-7-35-24-22(25(38)36(8-4-2)26(35)39)30-23(31-24)17-14-29-34(15-17)16-21(37)33-11-9-32(10-12-33)18-5-6-20(28)19(27)13-18/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,30,31)
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| InChIKey |
PTCFANHNEXKGTO-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