General Information of the Compound
| Compound ID |
CP0540659
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| Compound Name |
N-[3-[[5-chloro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C27H31ClN6O4
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| Molecular Weight |
539.036
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| Canonical SMILES |
COc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1OCCCN1CCOCC1
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| InChI |
InChI=1S/C27H31ClN6O4/c1-3-25(35)30-19-6-4-7-20(16-19)31-26-22(28)18-29-27(33-26)32-21-8-9-23(36-2)24(17-21)38-13-5-10-34-11-14-37-15-12-34/h3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,30,35)(H2,29,31,32,33)
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| InChIKey |
XSQIKUZKABFNES-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: 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 = 7310 nM
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TI
LI
LO
TS
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| CL000174 | Raji | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 3860 nM
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TI
LI
LO
TS
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