General Information of the Compound
Compound ID |
CP0545983
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Compound Name |
N-[3-[[2-[3-methyl-4-[(4-methylphenyl)sulfonylamino]anilino]-5-nitropyrimidin-4-yl]amino]phenyl]prop-2-enamide
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Structure |
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Formula |
C27H25N7O5S
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Molecular Weight |
559.608
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Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)[N+]([O-])=O)cc1C
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InChI |
InChI=1S/C27H25N7O5S/c1-4-25(35)29-19-6-5-7-20(15-19)30-26-24(34(36)37)16-28-27(32-26)31-21-10-13-23(18(3)14-21)33-40(38,39)22-11-8-17(2)9-12-22/h4-16,33H,1H2,2-3H3,(H,29,35)(H2,28,30,31,32)
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InChIKey |
WEOSNZZPTRHAKX-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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