General Information of the Compound
| Compound ID |
CP0550588
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| Compound Name |
N-[3-[[2-[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]anilino]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C39H41N9O3
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| Molecular Weight |
683.817
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| Canonical SMILES |
CN(C)C\C=C\C(=O)N1CCC(CC1)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5cnccc5c4)ccc3C)cn2)c1
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| InChI |
InChI=1S/C39H41N9O3/c1-26-9-12-33(44-37(50)28-10-11-29-23-40-16-13-27(29)20-28)22-35(26)38(51)45-34-24-41-39(42-25-34)46-32-7-4-6-31(21-32)43-30-14-18-48(19-15-30)36(49)8-5-17-47(2)3/h4-13,16,20-25,30,43H,14-15,17-19H2,1-3H3,(H,44,50)(H,45,51)(H,41,42,46)/b8-5+
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| InChIKey |
AWZWOMPLEBTAGQ-VMPITWQZSA-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