General Information of the Compound
| Compound ID |
CP0435670
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| Compound Name |
US9458171, 62
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| Structure |
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| Formula |
C21H18F7NO5S
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| Molecular Weight |
529.43
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| Canonical SMILES |
COC(=O)N1CCC(C1)(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C21H18F7NO5S/c1-34-17(30)29-11-10-18(12-29,35(32,33)16-8-6-15(22)7-9-16)13-2-4-14(5-3-13)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3
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| InChIKey |
OJBNWWGQLDOQLL-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
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta