General Information of the Compound
| Compound ID |
CP0890764
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| Compound Name |
N-(4-Methyl-3-((1-(6-oxo-1,6-dihydropyridine-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 |
C32H36F3N5O4
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| Molecular Weight |
611.665
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1
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| InChI |
InChI=1S/C32H36F3N5O4/c1-21-3-7-25(18-28(21)44-26-9-11-40(12-10-26)31(43)23-6-8-29(41)36-19-23)37-30(42)22-4-5-24(27(17-22)32(33,34)35)20-39-15-13-38(2)14-16-39/h3-8,17-19,26H,9-16,20H2,1-2H3,(H,36,41)(H,37,42)
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| InChIKey |
NPQNTIJIEHSUER-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