General Information of the Compound
| Compound ID |
CP0922099
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| Compound Name |
N-(4-Methyl-3-((1-nicotinoylpiperidin-4-yl)oxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide
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| Structure |
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| Formula |
C31H37N5O3
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| Molecular Weight |
527.669
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1OC1CCN(C(=O)c2cccnc2)CC1
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| InChI |
InChI=1S/C31H37N5O3/c1-23-5-10-27(33-30(37)25-8-6-24(7-9-25)22-35-18-16-34(2)17-19-35)20-29(23)39-28-11-14-36(15-12-28)31(38)26-4-3-13-32-21-26/h3-10,13,20-21,28H,11-12,14-19,22H2,1-2H3,(H,33,37)
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| InChIKey |
SHIJXWZFNRXYLL-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