General Information of the Compound
| Compound ID |
CP0540663
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| Compound Name |
N-[3-[[5-chloro-2-[3-chloro-4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C28H33Cl2N7O2
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| Molecular Weight |
570.525
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| Canonical SMILES |
CCN1CCN(CCCOc2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2Cl)CC1
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| InChI |
InChI=1S/C28H33Cl2N7O2/c1-3-26(38)32-20-7-5-8-21(17-20)33-27-24(30)19-31-28(35-27)34-22-9-10-25(23(29)18-22)39-16-6-11-37-14-12-36(4-2)13-15-37/h3,5,7-10,17-19H,1,4,6,11-16H2,2H3,(H,32,38)(H2,31,33,34,35)
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| InChIKey |
MNUZXSBABPJWOR-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