General Information of the Compound
| Compound ID |
CP0413014
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| Compound Name |
4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
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| Structure |
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| Formula |
C23H22N6O4
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| Molecular Weight |
446.467
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| Canonical SMILES |
CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC#Cc2ccc(cc2)C(O)=O)c1
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| InChI |
InChI=1S/C23H22N6O4/c1-3-11-29-21(30)18-20(28(4-2)23(29)33)26-19(25-18)17-13-24-27(14-17)12-5-6-15-7-9-16(10-8-15)22(31)32/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26)(H,31,32)
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| InChIKey |
LKOJYPPWPWMHCL-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