General Information of the Compound
| Compound ID |
CP0482354
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| Compound Name |
N-[3-[[2-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-2-methylanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C29H36FN7O2
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| Molecular Weight |
533.652
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| Canonical SMILES |
CCN1CCN(CCCOc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)c(C)c2)CC1
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| InChI |
InChI=1S/C29H36FN7O2/c1-4-27(38)32-22-8-6-9-23(19-22)33-28-25(30)20-31-29(35-28)34-26-11-10-24(18-21(26)3)39-17-7-12-37-15-13-36(5-2)14-16-37/h4,6,8-11,18-20H,1,5,7,12-17H2,2-3H3,(H,32,38)(H2,31,33,34,35)
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| InChIKey |
BGKYZDJEYJHECI-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 = 18460 nM
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TI
LI
LO
TS
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| CL000549 | Namalwa | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 26630 nM
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TI
LI
LO
TS
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