General Information of the Compound
| Compound ID |
CP0577355
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| Compound Name |
N-[3-[[2-[3-[[1-(2-fluoroacetyl)piperidin-4-yl]amino]anilino]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C35H33FN8O3
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| Molecular Weight |
632.7
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(CC3)C(=O)CF)c2)nc1
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| InChI |
InChI=1S/C35H33FN8O3/c1-22-5-8-29(41-33(46)24-6-7-25-19-37-12-9-23(25)15-24)17-31(22)34(47)42-30-20-38-35(39-21-30)43-28-4-2-3-27(16-28)40-26-10-13-44(14-11-26)32(45)18-36/h2-9,12,15-17,19-21,26,40H,10-11,13-14,18H2,1H3,(H,41,46)(H,42,47)(H,38,39,43)
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| InChIKey |
NYBJZNNMOLQLJD-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