General Information of the Compound
| Compound ID |
CP0552290
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| Compound Name |
US9458171, 171
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| Structure |
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| Formula |
C35H33F9N2O5S
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| Molecular Weight |
764.707
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| Canonical SMILES |
CC(=O)N1CCC(C)(CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C35H33F9N2O5S/c1-22(47)45-17-14-31(2,15-18-45)30(48)46-19-16-32(21-46,52(49,50)26-12-10-25(36)11-13-26)23-6-8-24(9-7-23)33(34(39,40)41,35(42,43)44)51-20-27-28(37)4-3-5-29(27)38/h3-13H,14-21H2,1-2H3/t32-/m0/s1
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| InChIKey |
LOEKGZIWKVJYER-YTTGMZPUSA-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: PT01552, Nuclear receptor subfamily 1 group I member 2