General Information of the Compound
| Compound ID |
CP0485201
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| Compound Name |
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C29H29F3N8O
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| Molecular Weight |
562.6
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| Canonical SMILES |
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cncnc3)c2)CC1
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| InChI |
InChI=1S/C29H29F3N8O/c1-19-3-6-23(14-26(19)38-28-35-8-7-25(37-28)22-15-33-18-34-16-22)36-27(41)20-4-5-21(24(13-20)29(30,31)32)17-40-11-9-39(2)10-12-40/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,36,41)(H,35,37,38)
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| InChIKey |
XVJQXIUEEXVEKU-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: PT01071, Tyrosine-protein kinase ABL1
Protein ID: PT00875, Tyrosine-protein kinase Lyn