General Information of the Compound
| Compound ID |
CP0520331
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| Compound Name |
US8653100, 9
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| Structure |
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| Formula |
C31H31ClN2O3S
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| Molecular Weight |
547.12
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| Canonical SMILES |
Clc1ccc(cc1)C1(CCC1)C1NCCc2ccc(OCCNS(=O)(=O)c3ccc4ccccc4c3)cc12
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| InChI |
InChI=1S/C31H31ClN2O3S/c32-26-10-8-25(9-11-26)31(15-3-16-31)30-29-21-27(12-6-23(29)14-17-33-30)37-19-18-34-38(35,36)28-13-7-22-4-1-2-5-24(22)20-28/h1-2,4-13,20-21,30,33-34H,3,14-19H2
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| InChIKey |
QVCXNSZTYPKKBM-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