General Information of the Compound
| Compound ID |
CP0561347
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| Compound Name |
US9221831, 12
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| Structure |
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| Formula |
C25H31N3O3S2
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| Molecular Weight |
485.675
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| Canonical SMILES |
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CSc1nc(C)ns1)OC
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| InChI |
InChI=1S/C25H31N3O3S2/c1-14-26-22(33-27-14)32-13-16-12-23-7-8-25(16,30-4)21-24(23)9-10-28(2)18(23)11-15-5-6-17(29-3)20(31-21)19(15)24/h5-6,16,18,21H,7-13H2,1-4H3/t16-,18-,21-,23-,24+,25-/m1/s1
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| InChIKey |
ULKQZFRXRYHPCM-WNIIMYAPSA-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