General Information of the Compound
| Compound ID |
CP0478757
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| Compound Name |
N-[3-[[5-fluoro-2-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C26H27FN6O5
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| Molecular Weight |
522.537
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| Canonical SMILES |
COc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1OCC(=O)N1CCOCC1
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| InChI |
InChI=1S/C26H27FN6O5/c1-3-23(34)29-17-5-4-6-18(13-17)30-25-20(27)15-28-26(32-25)31-19-7-8-21(22(14-19)36-2)38-16-24(35)33-9-11-37-12-10-33/h3-8,13-15H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32)
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| InChIKey |
WQNQYOLVMVWHPB-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 > 40000 nM
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TI
LI
LO
TS
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| CL000174 | Raji | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 11160 nM
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TI
LI
LO
TS
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