General Information of the Compound
| Compound ID |
CP0118920
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| Compound Name |
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-3-methoxy-benzyl)-thioureido]-propyl ester
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| Structure |
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| Formula |
C27H39N3O5S2
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| Molecular Weight |
549.759
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| Canonical SMILES |
COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
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| InChI |
InChI=1S/C27H39N3O5S2/c1-18-8-9-20(12-19(18)2)13-22(17-35-25(31)27(3,4)5)16-29-26(36)28-15-21-10-11-23(24(14-21)34-6)30-37(7,32)33/h8-12,14,22,30H,13,15-17H2,1-7H3,(H2,28,29,36)
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| InChIKey |
GRZABEOCWCINDM-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