General Information of the Compound
| Compound ID |
CP0570441
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| Compound Name |
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]butyl N-(pyridin-3-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C30H30FN7O2S2
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| Molecular Weight |
603.749
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCCCSC(=S)NCc3cccnc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C30H30FN7O2S2/c1-2-27(39)35-23-8-5-9-24(17-23)36-28-26(31)20-33-29(38-28)37-22-10-12-25(13-11-22)40-15-3-4-16-42-30(41)34-19-21-7-6-14-32-18-21/h2,5-14,17-18,20H,1,3-4,15-16,19H2,(H,34,41)(H,35,39)(H2,33,36,37,38)
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| InChIKey |
JOBUFHDICIRODT-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