General Information of the Compound
| Compound ID |
CP0539467
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| Compound Name |
1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C31H38N10O2
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| Molecular Weight |
582.713
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| Canonical SMILES |
CCN1CCN(CC1)c1ccc(Nc2nc(O[C@@H]3CCCN(C3)C(=O)C=C)c3c(c[nH]c3n2)-c2cncc(NC)n2)cc1
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| InChI |
InChI=1S/C31H38N10O2/c1-4-27(42)41-12-6-7-23(20-41)43-30-28-24(25-18-33-19-26(32-3)36-25)17-34-29(28)37-31(38-30)35-21-8-10-22(11-9-21)40-15-13-39(5-2)14-16-40/h4,8-11,17-19,23H,1,5-7,12-16,20H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m1/s1
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| InChIKey |
XPQGFWNRDJTDAQ-HSZRJFAPSA-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: PT01314, Tyrosine-protein kinase ITK/TSK
Protein ID: PT00892, Tyrosine-protein kinase JAK3