General Information of the Compound
| Compound ID |
CP0384357
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| Compound Name |
US9458171, 499
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| Structure |
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| Formula |
C27H27F8NO5S2
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| Molecular Weight |
661.633
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| Canonical SMILES |
CCC1(CCS(=O)(=O)CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C27H27F8NO5S2/c1-2-23(12-15-42(38,39)16-13-23)22(37)36-14-11-24(17-36,43(40,41)21-9-7-20(28)8-10-21)18-3-5-19(6-4-18)25(29,26(30,31)32)27(33,34)35/h3-10H,2,11-17H2,1H3/t24-/m0/s1
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| InChIKey |
HQZCXDWOMVTYLT-DEOSSOPVSA-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: PT02658, Nuclear receptor ROR-alpha
Protein ID: PT03033, Nuclear receptor ROR-beta
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta