General Information of the Compound
| Compound ID |
CP0427338
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| Compound Name |
US9458171, 71
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| Structure |
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| Formula |
C22H21F7N2O4S
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| Molecular Weight |
542.473
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| Canonical SMILES |
CCNC(=O)N1CCC(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/C22H21F7N2O4S/c1-2-30-18(32)31-12-11-19(13-31,36(34,35)17-9-7-16(23)8-10-17)14-3-5-15(6-4-14)20(33,21(24,25)26)22(27,28)29/h3-10,33H,2,11-13H2,1H3,(H,30,32)
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| InChIKey |
MBZXEXLFJWPIQL-UHFFFAOYSA-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: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta