General Information of the Compound
| Compound ID |
CP0852509
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| Compound Name |
1-(5-(tert-butyl)isoxazol-3-yl)-3-(4-(1-(2-chloro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-1,2,3-triazol-4-yl)phenyl)urea
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| Structure |
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| Formula |
C28H32ClN7O3
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| Molecular Weight |
550.063
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| Canonical SMILES |
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(-c4ccc(OCCN5CCCC5)cc4Cl)nn3)cc2)no1
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| InChI |
InChI=1S/C28H32ClN7O3/c1-28(2,3)25-17-26(33-39-25)31-27(37)30-20-8-6-19(7-9-20)23-18-36(34-32-23)24-11-10-21(16-22(24)29)38-15-14-35-12-4-5-13-35/h6-11,16-18H,4-5,12-15H2,1-3H3,(H2,30,31,33,37)
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| InChIKey |
XJUOCYQYXARCHF-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