General Information of the Compound
| Compound ID |
CP0554867
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-[(4-methoxyphenyl)methyl]carbamodithioate
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| Structure |
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| Formula |
C30H29FN6O3S2
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| Molecular Weight |
604.733
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| Canonical SMILES |
COc1ccc(CNC(=S)SCCOc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)cc1
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| InChI |
InChI=1S/C30H29FN6O3S2/c1-3-27(38)34-22-5-4-6-23(17-22)35-28-26(31)19-32-29(37-28)36-21-9-13-25(14-10-21)40-15-16-42-30(41)33-18-20-7-11-24(39-2)12-8-20/h3-14,17,19H,1,15-16,18H2,2H3,(H,33,41)(H,34,38)(H2,32,35,36,37)
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| InChIKey |
GWHOZODYBGRZFJ-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