General Information of the Compound
| Compound ID |
CP0363530
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(4-tert-butyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C28H41N3O4S2
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| Molecular Weight |
547.787
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| Canonical SMILES |
CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(cc1)C(C)(C)C
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| InChI |
InChI=1S/C28H41N3O4S2/c1-27(2,3)23-12-8-20(9-13-23)16-22(19-35-25(32)28(4,5)6)18-30-26(36)29-17-21-10-14-24(15-11-21)31-37(7,33)34/h8-15,22,31H,16-19H2,1-7H3,(H2,29,30,36)
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| InChIKey |
LRMVHBKSTFKTLA-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