General Information of the Compound
| Compound ID |
CP0520485
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| Compound Name |
3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl N,N-dimethylcarbamodithioate
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| Structure |
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| Formula |
C25H27FN6O2S2
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| Molecular Weight |
526.663
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| Canonical SMILES |
CN(C)C(=S)SCCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C25H27FN6O2S2/c1-4-22(33)28-18-7-5-8-19(15-18)29-23-21(26)16-27-24(31-23)30-17-9-11-20(12-10-17)34-13-6-14-36-25(35)32(2)3/h4-5,7-12,15-16H,1,6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31)
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| InChIKey |
NXZJMCKGFHQPQA-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