General Information of the Compound
| Compound ID |
CP0575088
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| Compound Name |
3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl N-(pyridin-3-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C29H28FN7O2S2
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| Molecular Weight |
589.722
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCCSC(=S)NCc3cccnc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C29H28FN7O2S2/c1-2-26(38)34-22-7-3-8-23(16-22)35-27-25(30)19-32-28(37-27)36-21-9-11-24(12-10-21)39-14-5-15-41-29(40)33-18-20-6-4-13-31-17-20/h2-4,6-13,16-17,19H,1,5,14-15,18H2,(H,33,40)(H,34,38)(H2,32,35,36,37)
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| InChIKey |
FOZVGJGZSIKXCC-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