General Information of the Compound
| Compound ID |
CP0389084
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| Compound Name |
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-6,7-dioxopteridin-8-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C28H30N8O4
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| Molecular Weight |
542.6
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2n(C)c(=O)c(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C28H30N8O4/c1-5-24(37)30-18-7-6-8-20(15-18)36-25-22(34(3)26(38)27(36)39)17-29-28(32-25)31-21-10-9-19(16-23(21)40-4)35-13-11-33(2)12-14-35/h5-10,15-17H,1,11-14H2,2-4H3,(H,30,37)(H,29,31,32)
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| InChIKey |
ZZHGYQVOTUDVEE-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