General Information of the Compound
| Compound ID |
CP0552482
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyrazin-2-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C27H25FN8O2S2
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| Molecular Weight |
576.683
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)NCc3cnccn3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C27H25FN8O2S2/c1-2-24(37)33-19-4-3-5-20(14-19)34-25-23(28)17-31-26(36-25)35-18-6-8-22(9-7-18)38-12-13-40-27(39)32-16-21-15-29-10-11-30-21/h2-11,14-15,17H,1,12-13,16H2,(H,32,39)(H,33,37)(H2,31,34,35,36)
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| InChIKey |
QYRQFIIHUAXCQB-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