General Information of the Compound
| Compound ID |
CP0562803
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| Compound Name |
N-[2-[[5-chloro-2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
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| Structure |
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| Formula |
C21H23ClN8O2S
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| Molecular Weight |
486.989
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| Canonical SMILES |
CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
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| InChI |
InChI=1S/C21H23ClN8O2S/c1-30(2)12-19-25-16-9-8-13(10-18(16)26-19)24-21-23-11-14(22)20(28-21)27-15-6-4-5-7-17(15)29-33(3,31)32/h4-11,29H,12H2,1-3H3,(H,25,26)(H2,23,24,27,28)
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| InChIKey |
OHMKUKNYYOHYNP-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
Protein ID: PT01203, ALK tyrosine kinase receptor
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3