General Information of the Compound
| Compound ID |
CP0897977
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| Compound Name |
N-(4-Methyl-3-((1-(thiophene-3-carbonyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)-benzamide
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| Structure |
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| Formula |
C31H35F3N4O3S
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| Molecular Weight |
600.707
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccsc2)CC1
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| InChI |
InChI=1S/C31H35F3N4O3S/c1-21-3-6-25(18-28(21)41-26-7-10-38(11-8-26)30(40)24-9-16-42-20-24)35-29(39)22-4-5-23(27(17-22)31(32,33)34)19-37-14-12-36(2)13-15-37/h3-6,9,16-18,20,26H,7-8,10-15,19H2,1-2H3,(H,35,39)
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| InChIKey |
ZUSIIJZRFHWWSA-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