General Information of the Compound
| Compound ID |
CP0340076
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| Compound Name |
Benzoic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-3-methoxy-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C29H35N3O5S2
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| Molecular Weight |
569.749
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| Canonical SMILES |
COc1cc(CNC(=S)NCC(COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
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| InChI |
InChI=1S/C29H35N3O5S2/c1-20-10-11-22(14-21(20)2)15-24(19-37-28(33)25-8-6-5-7-9-25)18-31-29(38)30-17-23-12-13-26(27(16-23)36-3)32-39(4,34)35/h5-14,16,24,32H,15,17-19H2,1-4H3,(H2,30,31,38)
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| InChIKey |
UIEOBDKGUBTJQD-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