General Information of the Compound
| Compound ID |
CP0197842
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| Compound Name |
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C30H34N8O3
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| Molecular Weight |
554.655
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| Canonical SMILES |
CC(C)n1c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(-c2cccc(NC(=O)C=C)c2)c(=O)c1=O
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| InChI |
InChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-25(37(19(2)3)28(40)29(38)41)18-31-30(34-27)33-22-10-11-24(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
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| InChIKey |
YMEJDHMQZBPDSJ-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