General Information of the Compound
| Compound ID |
CP0222332
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(3-methanesulfonylamino-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C26H37N3O4S2
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| Molecular Weight |
519.733
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| Canonical SMILES |
Cc1ccc(CC(CNC(=S)NCc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C
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| InChI |
InChI=1S/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)
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| InChIKey |
OKJQLECUHBSVHS-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