General Information of the Compound
| Compound ID |
CP0199017
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| Compound Name |
N-[3-[2-[4-(3-methyl-4-methylsulfonylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C26H28N8O3S
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| Molecular Weight |
532.63
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| Canonical SMILES |
CC1CN(CCN1S(C)(=O)=O)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
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| InChI |
InChI=1S/C26H28N8O3S/c1-4-24(35)29-20-6-5-7-22(14-20)33-17-28-23-15-27-26(31-25(23)33)30-19-8-10-21(11-9-19)32-12-13-34(18(2)16-32)38(3,36)37/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,29,35)(H,27,30,31)
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| InChIKey |
FYNKUVJOUFXTGD-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