General Information of the Compound
| Compound ID |
CP0413026
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| Compound Name |
methyl 2-[3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
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| Structure |
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| Formula |
C25H26N6O4
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| Molecular Weight |
474.521
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC#Cc2ccccc2C(=O)OC)c1
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| InChI |
InChI=1S/C25H26N6O4/c1-4-12-30-22-20(23(32)31(13-5-2)25(30)34)27-21(28-22)18-15-26-29(16-18)14-8-10-17-9-6-7-11-19(17)24(33)35-3/h6-7,9,11,15-16H,4-5,12-14H2,1-3H3,(H,27,28)
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| InChIKey |
NIBSGFHIBKOAGM-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