General Information of the Compound
| Compound ID |
CP0535831
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| Compound Name |
US9458171, 517
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| Formula |
C26H25F8NO4S
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| Molecular Weight |
599.54
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| Canonical SMILES |
O[C@H]1CC[C@@H](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/C26H25F8NO4S/c27-19-7-11-21(12-8-19)40(38,39)23(13-14-35(15-23)22(37)16-1-9-20(36)10-2-16)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h3-8,11-12,16,20,36H,1-2,9-10,13-15H2/t16-,20-,23-/m0/s1
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| InChIKey |
QNLMLIHRGZGZRQ-GRWTVWFQSA-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