General Information of the Compound
| Compound ID |
CP0434045
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| Compound Name |
2-((3-(3-bromo-4-hydroxy-5-methoxybenzyl)thioureido)methyl)-3-(4-tert-butylphenyl)propyl pivalate
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| Structure |
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| Formula |
C28H39BrN2O4S
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| Molecular Weight |
579.601
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| Canonical SMILES |
COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(cc2)C(C)(C)C)cc(Br)c1O
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| InChI |
InChI=1S/C28H39BrN2O4S/c1-27(2,3)21-10-8-18(9-11-21)12-20(17-35-25(33)28(4,5)6)16-31-26(36)30-15-19-13-22(29)24(32)23(14-19)34-7/h8-11,13-14,20,32H,12,15-17H2,1-7H3,(H2,30,31,36)
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| InChIKey |
IJHLXAOFDUUINS-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