General Information of the Compound
| Compound ID |
CP0489690
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N,N-diethylcarbamodithioate
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| Structure |
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| Formula |
C26H29FN6O2S2
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| Molecular Weight |
540.69
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| Canonical SMILES |
CCN(CC)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C26H29FN6O2S2/c1-4-23(34)29-19-8-7-9-20(16-19)30-24-22(27)17-28-25(32-24)31-18-10-12-21(13-11-18)35-14-15-37-26(36)33(5-2)6-3/h4,7-13,16-17H,1,5-6,14-15H2,2-3H3,(H,29,34)(H2,28,30,31,32)
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| InChIKey |
QLSHMPBQDLIFTP-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