General Information of the Compound
| Compound ID |
CP0538255
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| Compound Name |
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C32H32N10O3
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| Molecular Weight |
604.675
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc(Oc3cccc(NC(=O)C=C)c3)c12
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| InChI |
InChI=1S/C32H32N10O3/c1-4-28(44)36-22-6-5-7-24(16-22)45-31-29-25(26-18-34-19-27(33-3)38-26)17-35-30(29)39-32(40-31)37-21-8-10-23(11-9-21)42-14-12-41(13-15-42)20(2)43/h4-11,16-19H,1,12-15H2,2-3H3,(H,33,38)(H,36,44)(H2,35,37,39,40)
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| InChIKey |
AEVLGRUERFARKD-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: PT01314, Tyrosine-protein kinase ITK/TSK