General Information of the Compound
| Compound ID |
CP0274204
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| Compound Name |
N-[2-[[2-[[4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]pyridin-3-yl]methylamino]pyrimidin-2-yl]amino]phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]prop-2-enamide
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| Formula |
C28H30ClN9O5S
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| Molecular Weight |
640.126
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| Canonical SMILES |
CN(c1ncccc1CNc1nc(Nc2ccc(CNc3c(NCCNC(=O)C=C)c(=O)c3=O)cc2)ncc1Cl)S(C)(=O)=O
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| InChI |
InChI=1S/C28H30ClN9O5S/c1-4-21(39)30-12-13-31-22-23(25(41)24(22)40)33-14-17-7-9-19(10-8-17)36-28-35-16-20(29)26(37-28)34-15-18-6-5-11-32-27(18)38(2)44(3,42)43/h4-11,16,31,33H,1,12-15H2,2-3H3,(H,30,39)(H2,34,35,36,37)
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| InChIKey |
COBUBKXVXDHVBG-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