General Information of the Compound
| Compound ID |
CP0546055
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| Compound Name |
N-[2-[[2-[[4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]pyrimidin-2-yl]amino]phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]prop-2-enamide
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| Formula |
C29H31ClN8O5S
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| Molecular Weight |
639.138
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| Canonical SMILES |
CN(c1ccccc1CNc1nc(Nc2ccc(CNc3c(NCCNC(=O)C=C)c(=O)c3=O)cc2)ncc1Cl)S(C)(=O)=O
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| InChI |
InChI=1S/C29H31ClN8O5S/c1-4-23(39)31-13-14-32-24-25(27(41)26(24)40)33-15-18-9-11-20(12-10-18)36-29-35-17-21(30)28(37-29)34-16-19-7-5-6-8-22(19)38(2)44(3,42)43/h4-12,17,32-33H,1,13-16H2,2-3H3,(H,31,39)(H2,34,35,36,37)
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| InChIKey |
OJGKHLLCLKOKDW-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