General Information of the Compound
| Compound ID |
CP0520080
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| Compound Name |
3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl 4-propan-2-ylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C30H36FN7O2S2
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| Molecular Weight |
609.797
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| Canonical SMILES |
CC(C)N1CCN(CC1)C(=S)SCCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C30H36FN7O2S2/c1-4-27(39)33-23-7-5-8-24(19-23)34-28-26(31)20-32-29(36-28)35-22-9-11-25(12-10-22)40-17-6-18-42-30(41)38-15-13-37(14-16-38)21(2)3/h4-5,7-12,19-21H,1,6,13-18H2,2-3H3,(H,33,39)(H2,32,34,35,36)
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| InChIKey |
ZIWVMVHFCIDURY-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