General Information of the Compound
| Compound ID |
CP0888365
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| Compound Name |
N-(4-Methyl-3-((1-(pyrimidin-2-yl)piperidin-4-yl)oxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C30H35F3N6O2
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| Molecular Weight |
568.644
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(c2ncccn2)CC1
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| InChI |
InChI=1S/C30H35F3N6O2/c1-21-4-7-24(19-27(21)41-25-8-12-39(13-9-25)29-34-10-3-11-35-29)36-28(40)22-5-6-23(26(18-22)30(31,32)33)20-38-16-14-37(2)15-17-38/h3-7,10-11,18-19,25H,8-9,12-17,20H2,1-2H3,(H,36,40)
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| InChIKey |
OERKSZVOTHPYEF-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