General Information of the Compound
| Compound ID |
CP0523261
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-propan-2-ylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C29H34FN7O2S2
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| Molecular Weight |
595.77
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| Canonical SMILES |
CC(C)N1CCN(CC1)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C29H34FN7O2S2/c1-4-26(38)32-22-6-5-7-23(18-22)33-27-25(30)19-31-28(35-27)34-21-8-10-24(11-9-21)39-16-17-41-29(40)37-14-12-36(13-15-37)20(2)3/h4-11,18-20H,1,12-17H2,2-3H3,(H,32,38)(H2,31,33,34,35)
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| InChIKey |
SGZKGSUZJRPVMC-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