General Information of the Compound
| Compound ID |
CP0938643
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| Compound Name |
1-(5-(tert-butyl)isoxazol-3-yl)-3-(4-(1-(2-chloro-4-(2-(piperidin-1-yl)ethoxy)phenyl)-1H-1,2,3-triazol-4-yl)phenyl)urea
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| Structure |
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| Formula |
C29H34ClN7O3
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| Molecular Weight |
564.09
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| Canonical SMILES |
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(-c4ccc(OCCN5CCCCC5)cc4Cl)nn3)cc2)no1
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| InChI |
InChI=1S/C29H34ClN7O3/c1-29(2,3)26-18-27(34-40-26)32-28(38)31-21-9-7-20(8-10-21)24-19-37(35-33-24)25-12-11-22(17-23(25)30)39-16-15-36-13-5-4-6-14-36/h7-12,17-19H,4-6,13-16H2,1-3H3,(H2,31,32,34,38)
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| InChIKey |
OOETUVXPHBIKNQ-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