General Information of the Compound
| Compound ID |
CP0552772
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| Compound Name |
US9458171, 186
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| Structure |
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| Formula |
C32H28F9NO5S
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| Molecular Weight |
709.627
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCOCC1)c1ccc(cc1)C(OCc1c(F)cccc1F)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C32H28F9NO5S/c33-23-8-10-24(11-9-23)48(44,45)29(14-15-42(19-29)28(43)20-12-16-46-17-13-20)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)47-18-25-26(34)2-1-3-27(25)35/h1-11,20H,12-19H2/t29-/m0/s1
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| InChIKey |
QKBOGWLTELXFIN-LJAQVGFWSA-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