General Information of the Compound
Compound ID |
CP0520079
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Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-propan-2-ylcarbamodithioate
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Structure |
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Formula |
C25H27FN6O2S2
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Molecular Weight |
526.663
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Canonical SMILES |
CC(C)NC(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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InChI |
InChI=1S/C25H27FN6O2S2/c1-4-22(33)29-18-6-5-7-19(14-18)30-23-21(26)15-27-24(32-23)31-17-8-10-20(11-9-17)34-12-13-36-25(35)28-16(2)3/h4-11,14-16H,1,12-13H2,2-3H3,(H,28,35)(H,29,33)(H2,27,30,31,32)
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InChIKey |
OROKECXPNBPRCA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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