General Information of the Compound
| Compound ID |
CP0038427
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-{3-[4-(methanesulfonylamino-methyl)-benzyl]-thioureido}-propyl ester
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| Structure |
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| Formula |
C27H39N3O4S2
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| Molecular Weight |
533.76
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| Canonical SMILES |
Cc1ccc(CC(CNC(=S)NCc2ccc(CNS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
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| InChI |
InChI=1S/C27H39N3O4S2/c1-19-7-8-23(13-20(19)2)14-24(18-34-25(31)27(3,4)5)16-29-26(35)28-15-21-9-11-22(12-10-21)17-30-36(6,32)33/h7-13,24,30H,14-18H2,1-6H3,(H2,28,29,35)
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| InChIKey |
KCKPPZGMDMBRQY-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