General Information of the Compound
| Compound ID |
CP0570435
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N,N-dibutylcarbamodithioate
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| Structure |
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| Formula |
C30H37FN6O2S2
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| Molecular Weight |
596.798
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| Canonical SMILES |
CCCCN(CCCC)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C30H37FN6O2S2/c1-4-7-16-37(17-8-5-2)30(40)41-19-18-39-25-14-12-22(13-15-25)35-29-32-21-26(31)28(36-29)34-24-11-9-10-23(20-24)33-27(38)6-3/h6,9-15,20-21H,3-5,7-8,16-19H2,1-2H3,(H,33,38)(H2,32,34,35,36)
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| InChIKey |
RCWVXTQVAQQFAZ-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