General Information of the Compound
| Compound ID |
CP0482829
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| Compound Name |
[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C29H27FN8O2S2
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| Molecular Weight |
602.721
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| Canonical SMILES |
Fc1cnc(Nc2ccc(NC(=O)CCSC(=S)NCc3cccnc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C29H27FN8O2S2/c1-2-25(39)35-22-6-3-7-23(15-22)36-27-24(30)18-32-28(38-27)37-21-10-8-20(9-11-21)34-26(40)12-14-42-29(41)33-17-19-5-4-13-31-16-19/h2-11,13,15-16,18H,1,12,14,17H2,(H,33,41)(H,34,40)(H,35,39)(H2,32,36,37,38)
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| InChIKey |
VDLYUTZHDZRTLO-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