General Information of the Compound
| Compound ID |
CP0493760
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-4-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C28H26FN7O2S2
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| Molecular Weight |
575.695
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)NCc3ccncc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C28H26FN7O2S2/c1-2-25(37)33-21-4-3-5-22(16-21)34-26-24(29)18-31-27(36-26)35-20-6-8-23(9-7-20)38-14-15-40-28(39)32-17-19-10-12-30-13-11-19/h2-13,16,18H,1,14-15,17H2,(H,32,39)(H,33,37)(H2,31,34,35,36)
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| InChIKey |
OHVPFKANCJXONS-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