General Information of the Compound
| Compound ID |
CP0179428
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| Compound Name |
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C26H28N8O4S
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| Molecular Weight |
548.629
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2ncn(-c3cccc(NC(=O)C=C)c3)c2n1)N1CCN(CC1)S(C)(=O)=O
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| InChI |
InChI=1S/C26H28N8O4S/c1-4-24(35)29-18-6-5-7-20(14-18)34-17-28-22-16-27-26(31-25(22)34)30-21-9-8-19(15-23(21)38-2)32-10-12-33(13-11-32)39(3,36)37/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31)
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| InChIKey |
OWURULDSZUMZQT-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