General Information of the Compound
| Compound ID |
CP0147525
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-ethanesulfonylamino-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 |
CCS(=O)(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
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| InChI |
InChI=1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)
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| InChIKey |
MPBWGJRKSGZDLO-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