General Information of the Compound
| Compound ID |
CP0884002
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| Compound Name |
N-(4-Methyl-3-((1-(quinoline-3-carbonyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C36H38F3N5O3
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| Molecular Weight |
645.726
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc3ccccc3c2)CC1
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| InChI |
InChI=1S/C36H38F3N5O3/c1-24-7-10-29(41-34(45)26-8-9-27(31(20-26)36(37,38)39)23-43-17-15-42(2)16-18-43)21-33(24)47-30-11-13-44(14-12-30)35(46)28-19-25-5-3-4-6-32(25)40-22-28/h3-10,19-22,30H,11-18,23H2,1-2H3,(H,41,45)
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| InChIKey |
SPIRYEARWAKBCH-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: PT00649, BCR/ABL p210 fusion protein
Protein ID: PT00888, Mast/stem cell growth factor receptor Kit