General Information of the Compound
| Compound ID |
CP0489692
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-benzylcarbamodithioate
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| Structure |
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| Formula |
C29H27FN6O2S2
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| Molecular Weight |
574.707
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)NCc3ccccc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C29H27FN6O2S2/c1-2-26(37)33-22-9-6-10-23(17-22)34-27-25(30)19-31-28(36-27)35-21-11-13-24(14-12-21)38-15-16-40-29(39)32-18-20-7-4-3-5-8-20/h2-14,17,19H,1,15-16,18H2,(H,32,39)(H,33,37)(H2,31,34,35,36)
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| InChIKey |
KJOPGHWZDIRJIZ-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