General Information of the Compound
| Compound ID |
CP0451215
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| Compound Name |
2-[[5-chloro-2-[[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
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| Structure |
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| Formula |
C26H30ClN9O
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| Molecular Weight |
520.041
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| Canonical SMILES |
CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCN(C)CC4)[nH]c3c2)ncc1Cl
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| InChI |
InChI=1S/C26H30ClN9O/c1-34(2)25(37)18-6-4-5-7-20(18)32-24-19(27)15-28-26(33-24)29-17-8-9-21-22(14-17)31-23(30-21)16-36-12-10-35(3)11-13-36/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31)(H2,28,29,32,33)
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| InChIKey |
YKGLUQRAFDCRLL-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