General Information of the Compound
| Compound ID |
CP0554434
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| Compound Name |
methyl 2-[[2-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]acetyl]amino]propanoate
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| Structure |
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| Formula |
C25H25ClN6O5
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| Molecular Weight |
524.965
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| Canonical SMILES |
COC(=O)C(C)NC(=O)COc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C25H25ClN6O5/c1-4-21(33)29-17-6-5-7-18(12-17)30-23-20(26)13-27-25(32-23)31-16-8-10-19(11-9-16)37-14-22(34)28-15(2)24(35)36-3/h4-13,15H,1,14H2,2-3H3,(H,28,34)(H,29,33)(H2,27,30,31,32)
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| InChIKey |
REHGWLIHGMUPKT-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000003 | Ramos | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 40800 nM
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TI
LI
LO
TS
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| CL000174 | Raji | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 25200 nM
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TI
LI
LO
TS
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