General Information of the Compound
| Compound ID |
CP0476612
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
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| Structure |
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| Formula |
C32H33FN6O5S2
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| Molecular Weight |
664.785
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| Canonical SMILES |
COc1cc(CNC(=S)SCCOc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)cc(OC)c1OC
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| InChI |
InChI=1S/C32H33FN6O5S2/c1-5-28(40)36-22-7-6-8-23(17-22)37-30-25(33)19-34-31(39-30)38-21-9-11-24(12-10-21)44-13-14-46-32(45)35-18-20-15-26(41-2)29(43-4)27(16-20)42-3/h5-12,15-17,19H,1,13-14,18H2,2-4H3,(H,35,45)(H,36,40)(H2,34,37,38,39)
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| InChIKey |
YHTXMDHCQIIYGK-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