General Information of the Compound
| Compound ID |
CP0196497
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| Compound Name |
N-[3-[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C25H26N8O3S
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| Molecular Weight |
518.603
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| Canonical SMILES |
CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
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| InChI |
InChI=1S/C25H26N8O3S/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)31-11-13-32(14-12-31)37(2,35)36/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
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| InChIKey |
VHQWFIPVZALTNV-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