General Information of the Compound
| Compound ID |
CP0888364
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| Compound Name |
N-(3-((1-(2-Aminopyrimidine-5-carbonyl)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 |
C31H36F3N7O3
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| Molecular Weight |
611.669
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc(N)nc2)CC1
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| InChI |
InChI=1S/C31H36F3N7O3/c1-20-3-6-24(16-27(20)44-25-7-9-41(10-8-25)29(43)23-17-36-30(35)37-18-23)38-28(42)21-4-5-22(26(15-21)31(32,33)34)19-40-13-11-39(2)12-14-40/h3-6,15-18,25H,7-14,19H2,1-2H3,(H,38,42)(H2,35,36,37)
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| InChIKey |
RWLDVIAGGWHVCK-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