General Information of the Compound
| Compound ID |
CP0470563
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| Compound Name |
3-(2-imidazo[1,5-b]pyridazin-7-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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| Structure |
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| Formula |
C29H27F3N6O
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| Molecular Weight |
532.57
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ncc4cccnn34)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-27-33-18-25-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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| InChIKey |
BDYLEBGFLHZROV-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: PT01071, Tyrosine-protein kinase ABL1