General Information of the Compound
| Compound ID |
CP0427418
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| Compound Name |
US9458171, 120
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| Formula |
C30H29F8NO5S
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| Molecular Weight |
667.615
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| Canonical SMILES |
OC(=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)c(c1)C1CC1
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| InChI |
InChI=1S/C30H29F8NO5S/c31-24-12-11-22(15-23(24)17-1-2-17)45(43,44)27(13-14-39(16-27)25(40)18-3-5-19(6-4-18)26(41)42)20-7-9-21(10-8-20)28(32,29(33,34)35)30(36,37)38/h7-12,15,17-19H,1-6,13-14,16H2,(H,41,42)/t18-,19-,27-/m0/s1
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| InChIKey |
LWEFWPKVZAGQGI-BATDWUPUSA-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