General Information of the Compound
| Compound ID |
CP0530929
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| Compound Name |
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]butyl 4-propan-2-ylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C31H38FN7O2S2
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| Molecular Weight |
623.824
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| Canonical SMILES |
CC(C)N1CCN(CC1)C(=S)SCCCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C31H38FN7O2S2/c1-4-28(40)34-24-8-7-9-25(20-24)35-29-27(32)21-33-30(37-29)36-23-10-12-26(13-11-23)41-18-5-6-19-43-31(42)39-16-14-38(15-17-39)22(2)3/h4,7-13,20-22H,1,5-6,14-19H2,2-3H3,(H,34,40)(H2,33,35,36,37)
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| InChIKey |
ZABKWTMYYKKQLH-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