General Information of the Compound
| Compound ID |
CP0897979
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| Compound Name |
N-(4-Methyl-3-((1-nicotinoylpyrrolidin-3-yl)methoxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C32H36F3N5O3
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| Molecular Weight |
595.666
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CCN(C(=O)c2cccnc2)C1
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| InChI |
InChI=1S/C32H36F3N5O3/c1-22-5-8-27(17-29(22)43-21-23-9-11-40(19-23)31(42)25-4-3-10-36-18-25)37-30(41)24-6-7-26(28(16-24)32(33,34)35)20-39-14-12-38(2)13-15-39/h3-8,10,16-18,23H,9,11-15,19-21H2,1-2H3,(H,37,41)
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| InChIKey |
FEZMKPBBWLJEPE-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