General Information of the Compound
| Compound ID |
CP0387860
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| Compound Name |
CHEMBL3091666
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| Formula |
C20H24BrNO4S2
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| Molecular Weight |
486.453
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| Canonical SMILES |
[Br-].COC(C(=O)O[C@@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C20H24NO4S2.BrH/c1-21(2)13-10-12(11-14(21)18-17(13)25-18)24-19(22)20(23-3,15-6-4-8-26-15)16-7-5-9-27-16;/h4-9,12-14,17-18H,10-11H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,17+,18-;
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| InChIKey |
AJPXFRLXXJVSNX-JZHUCNJQSA-M
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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