General Information of the Compound
| Compound ID |
CP0893566
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| Compound Name |
N-(3-((1-(2-Fluoronicotinoyl)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 |
C32H35F4N5O3
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| Molecular Weight |
613.656
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2F)CC1
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| InChI |
InChI=1S/C32H35F4N5O3/c1-21-5-8-24(19-28(21)44-25-9-12-41(13-10-25)31(43)26-4-3-11-37-29(26)33)38-30(42)22-6-7-23(27(18-22)32(34,35)36)20-40-16-14-39(2)15-17-40/h3-8,11,18-19,25H,9-10,12-17,20H2,1-2H3,(H,38,42)
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| InChIKey |
VERDEPKKFIGXFD-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