General Information of the Compound
| Compound ID |
CP0557255
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| Compound Name |
N-[2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
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| Structure |
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| Formula |
C24H28ClN9O2S
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| Molecular Weight |
542.069
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| Canonical SMILES |
CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)cc3[nH]2)CC1
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| InChI |
InChI=1S/C24H28ClN9O2S/c1-33-9-11-34(12-10-33)15-22-28-19-8-7-16(13-21(19)29-22)27-24-26-14-17(25)23(31-24)30-18-5-3-4-6-20(18)32-37(2,35)36/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,28,29)(H2,26,27,30,31)
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| InChIKey |
FCKKFYWNFKXOIH-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000300 | Karpas-299 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 53 nM
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TI
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