General Information of the Compound
| Compound ID |
CP0550589
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| Compound Name |
N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C31H25N7O3
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| Molecular Weight |
543.587
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)C=C)c2)nc1
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| InChI |
InChI=1S/C31H25N7O3/c1-3-28(39)35-23-5-4-6-24(14-23)38-31-33-17-26(18-34-31)37-30(41)27-15-25(10-7-19(27)2)36-29(40)21-8-9-22-16-32-12-11-20(22)13-21/h3-18H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
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| InChIKey |
XXKYXXNDMNIKFT-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