General Information of the Compound
| Compound ID |
CP0568837
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| Compound Name |
N-[4-methyl-3-[[2-[3-[3-(prop-2-enoylamino)propanoylamino]anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C34H30N8O4
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| Molecular Weight |
614.666
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCNC(=O)C=C)c2)nc1
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| InChI |
InChI=1S/C34H30N8O4/c1-3-30(43)36-14-12-31(44)39-25-5-4-6-26(16-25)42-34-37-19-28(20-38-34)41-33(46)29-17-27(10-7-21(29)2)40-32(45)23-8-9-24-18-35-13-11-22(24)15-23/h3-11,13,15-20H,1,12,14H2,2H3,(H,36,43)(H,39,44)(H,40,45)(H,41,46)(H,37,38,42)
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| InChIKey |
JBTQYTBFFKJOSI-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