General Information of the Compound
| Compound ID |
CP0568167
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| Compound Name |
N-[4-methyl-3-[[2-[3-[(1-prop-2-enoylpiperidin-4-yl)amino]anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C36H34N8O3
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| Molecular Weight |
626.721
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(CC3)C(=O)C=C)c2)nc1
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| InChI |
InChI=1S/C36H34N8O3/c1-3-33(45)44-15-12-27(13-16-44)40-28-5-4-6-29(18-28)43-36-38-21-31(22-39-36)42-35(47)32-19-30(10-7-23(32)2)41-34(46)25-8-9-26-20-37-14-11-24(26)17-25/h3-11,14,17-22,27,40H,1,12-13,15-16H2,2H3,(H,41,46)(H,42,47)(H,38,39,43)
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| InChIKey |
JLONRANGHBAJIS-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: PT01654, Tyrosine-protein kinase Blk
Protein ID: PT01308, Tyrosine-protein kinase BTK