General Information of the Compound
| Compound ID |
CP0897980
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| Compound Name |
N-(3-((1-(6,7-Dimethoxyquinazolin-4-yl)piperidin-4-yl)oxy)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C36H41F3N6O4
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| Molecular Weight |
678.756
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| Canonical SMILES |
COc1cc2ncnc(N3CCC(Oc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)CC3)c2cc1OC
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| InChI |
InChI=1S/C36H41F3N6O4/c1-23-5-8-26(42-35(46)24-6-7-25(29(17-24)36(37,38)39)21-44-15-13-43(2)14-16-44)18-31(23)49-27-9-11-45(12-10-27)34-28-19-32(47-3)33(48-4)20-30(28)40-22-41-34/h5-8,17-20,22,27H,9-16,21H2,1-4H3,(H,42,46)
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| InChIKey |
MODCDYAIJQXZAT-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