General Information of the Compound
| Compound ID |
CP0543121
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| Compound Name |
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
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| Structure |
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| Formula |
C34H40BClN2O6S
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| Molecular Weight |
651.034
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| Canonical SMILES |
CCCOc1ccc(Cl)cc1CN(CCc1ccc(cc1)S(=O)(=O)NCC#C)C(=O)c1ccc(cc1)B1OC(C)(C)C(C)(C)O1
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| InChI |
InChI=1S/C34H40BClN2O6S/c1-7-20-37-45(40,41)30-16-9-25(10-17-30)19-21-38(24-27-23-29(36)15-18-31(27)42-22-8-2)32(39)26-11-13-28(14-12-26)35-43-33(3,4)34(5,6)44-35/h1,9-18,23,37H,8,19-22,24H2,2-6H3
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| InChIKey |
UWIFJGKAWZQZHS-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