General Information of the Compound
| Compound ID |
CP0539153
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| Compound Name |
US9221831, 6
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| Structure |
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| Formula |
C29H32N2O3S2
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| Molecular Weight |
520.72
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| Canonical SMILES |
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CSc1nc2ccccc2s1)OC
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| InChI |
InChI=1S/C29H32N2O3S2/c1-31-13-12-28-23-17-8-9-20(32-2)24(23)34-25(28)29(33-3)11-10-27(28,22(31)14-17)15-18(29)16-35-26-30-19-6-4-5-7-21(19)36-26/h4-9,18,22,25H,10-16H2,1-3H3/t18-,22-,25-,27-,28+,29-/m1/s1
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| InChIKey |
YFKQYHWQDZXKGP-RIWDBKMTSA-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