General Information of the Compound
| Compound ID |
CP0451447
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| Compound Name |
N-[4-methyl-3-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C33H38F3N5O3
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| Molecular Weight |
609.693
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| Canonical SMILES |
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3cncc(C)c3)c2)CC1
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| InChI |
InChI=1S/C33H38F3N5O3/c1-22-16-26(20-37-19-22)32(43)41-10-8-28(9-11-41)44-30-18-27(7-4-23(30)2)38-31(42)24-5-6-25(29(17-24)33(34,35)36)21-40-14-12-39(3)13-15-40/h4-7,16-20,28H,8-15,21H2,1-3H3,(H,38,42)
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| InChIKey |
MAEHWTXHQDRFIE-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