General Information of the Compound
| Compound ID |
CP0221907
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| Compound Name |
2,2-Dimethyl-propionic acid 3-[3-(4-acetylamino-benzyl)-thioureido]-2-(3,4-dimethyl-benzyl)-propyl ester
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| Structure |
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| Formula |
C27H37N3O3S
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| Molecular Weight |
483.678
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| Canonical SMILES |
CC(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
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| InChI |
InChI=1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)
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| InChIKey |
XSCMWJRPAXZEEQ-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