General Information of the Compound
| Compound ID |
CP0451979
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| Compound Name |
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-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 |
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccccn3)c2)CC1
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| InChI |
InChI=1S/C32H36F3N5O3/c1-22-6-9-25(20-29(22)43-26-10-13-40(14-11-26)31(42)28-5-3-4-12-36-28)37-30(41)23-7-8-24(27(19-23)32(33,34)35)21-39-17-15-38(2)16-18-39/h3-9,12,19-20,26H,10-11,13-18,21H2,1-2H3,(H,37,41)
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| InChIKey |
PPRRKOMHIBJJKA-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
Protein ID: PT01071, Tyrosine-protein kinase ABL1