General Information of the Compound
| Compound ID |
CP0942782
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| Compound Name |
N-(2-(2-Methyl-5-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)phenoxy)ethyl)nicotinamide
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| Structure |
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| Formula |
C29H32F3N5O3
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| Molecular Weight |
555.601
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1
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| InChI |
InChI=1S/C29H32F3N5O3/c1-20-5-8-24(17-26(20)40-15-10-34-27(38)22-4-3-9-33-18-22)35-28(39)21-6-7-23(25(16-21)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-9,16-18H,10-15,19H2,1-2H3,(H,34,38)(H,35,39)
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| InChIKey |
WSPONIMLMLIHFV-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