General Information of the Compound
| Compound ID |
CP0427424
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| Compound Name |
US9458171, 422
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| Formula |
C29H30F7NO5S
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| Molecular Weight |
637.614
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| Canonical SMILES |
CCc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C29H30F7NO5S/c1-2-18-3-13-23(14-4-18)43(41,42)26(15-16-37(17-26)24(38)19-5-7-20(8-6-19)25(39)40)21-9-11-22(12-10-21)27(30,28(31,32)33)29(34,35)36/h3-4,9-14,19-20H,2,5-8,15-17H2,1H3,(H,39,40)/t19-,20-,26-/m0/s1
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| InChIKey |
LABVKPUHHCCTTJ-DYLHXGEVSA-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
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta