General Information of the Compound
| Compound ID |
CP0570442
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| Compound Name |
[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl] N-(pyridin-3-ylmethyl)carbamodithioate
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| Structure |
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| Formula |
C28H25FN8O2S2
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| Molecular Weight |
588.694
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| Canonical SMILES |
Fc1cnc(Nc2ccc(NC(=O)CSC(=S)NCc3cccnc3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C28H25FN8O2S2/c1-2-24(38)34-21-6-3-7-22(13-21)35-26-23(29)16-31-27(37-26)36-20-10-8-19(9-11-20)33-25(39)17-41-28(40)32-15-18-5-4-12-30-14-18/h2-14,16H,1,15,17H2,(H,32,40)(H,33,39)(H,34,38)(H2,31,35,36,37)
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| InChIKey |
WEPLZXCITOAJRC-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