General Information of the Compound
| Compound ID |
CP0570440
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-(2-hydroxyethyl)piperazine-1-carbodithioate
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| Structure |
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| Formula |
C28H32FN7O3S2
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| Molecular Weight |
597.742
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| Canonical SMILES |
OCCN1CCN(CC1)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C28H32FN7O3S2/c1-2-25(38)31-21-4-3-5-22(18-21)32-26-24(29)19-30-27(34-26)33-20-6-8-23(9-7-20)39-16-17-41-28(40)36-12-10-35(11-13-36)14-15-37/h2-9,18-19,37H,1,10-17H2,(H,31,38)(H2,30,32,33,34)
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| InChIKey |
XIMGRCIETSSYHM-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