General Information of the Compound
| Compound ID |
CP0361647
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| Compound Name |
US9458171, 16
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| Formula |
C27H26F7NO6S
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| Molecular Weight |
625.559
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| Canonical SMILES |
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C27H26F7NO6S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-35(15-24)22(36)16-1-3-17(4-2-16)23(37)38)18-5-7-19(8-6-18)25(39,26(29,30)31)27(32,33)34/h5-12,16-17,39H,1-4,13-15H2,(H,37,38)/t16-,17-,24-/m0/s1
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| InChIKey |
JROYPKLSTOFQSI-UAVUOLJFSA-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