General Information of the Compound
| Compound ID |
CP0294208
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| Compound Name |
N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C33H34F3N9O
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| Molecular Weight |
629.691
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| Canonical SMILES |
CN1CCN(CCNc2cc(ncn2)-n2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)nc3ccccc23)CC1
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| InChI |
InChI=1S/C33H34F3N9O/c1-22-10-11-25(40-31(46)23-6-5-7-24(18-23)33(34,35)36)19-27(22)42-32-41-26-8-3-4-9-28(26)45(32)30-20-29(38-21-39-30)37-12-13-44-16-14-43(2)15-17-44/h3-11,18-21H,12-17H2,1-2H3,(H,40,46)(H,41,42)(H,37,38,39)
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| InChIKey |
DUSWCXDALWVDSK-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: PT01101, Insulin receptor
Protein ID: PT00879, Proto-oncogene tyrosine-protein kinase Src
Protein ID: PT00876, Tyrosine-protein kinase Lck
Protein ID: PT00875, Tyrosine-protein kinase Lyn
Protein ID: PT00864, Vascular endothelial growth factor receptor 2