General Information of the Compound
| Compound ID |
CP0079191
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-isobutyrylamino-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C29H41N3O3S
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| Molecular Weight |
511.732
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| Canonical SMILES |
CC(C)C(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
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| InChI |
InChI=1S/C29H41N3O3S/c1-19(2)26(33)32-25-12-10-22(11-13-25)16-30-28(36)31-17-24(18-35-27(34)29(5,6)7)15-23-9-8-20(3)21(4)14-23/h8-14,19,24H,15-18H2,1-7H3,(H,32,33)(H2,30,31,36)
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| InChIKey |
OFEPAITYEMBORC-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