General Information of the Compound
| Compound ID |
CP0366899
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| Compound Name |
Benzoic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C28H33N3O4S2
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| Molecular Weight |
539.723
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| Canonical SMILES |
Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C
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| InChI |
InChI=1S/C28H33N3O4S2/c1-20-9-10-23(15-21(20)2)16-24(19-35-27(32)25-7-5-4-6-8-25)18-30-28(36)29-17-22-11-13-26(14-12-22)31-37(3,33)34/h4-15,24,31H,16-19H2,1-3H3,(H2,29,30,36)
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| InChIKey |
OAABLIMKKHORTI-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