General Information of the Compound
| Compound ID |
CP0416623
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| Compound Name |
US9458171, 489
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| Structure |
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| Formula |
C24H21F8NO5S2
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| Molecular Weight |
619.552
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCS(=O)(=O)C1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C24H21F8NO5S2/c25-18-5-7-19(8-6-18)40(37,38)21(10-11-33(14-21)20(34)15-9-12-39(35,36)13-15)16-1-3-17(4-2-16)22(26,23(27,28)29)24(30,31)32/h1-8,15H,9-14H2/t15?,21-/m0/s1
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| InChIKey |
QABINSUJKJJFAK-FXMQYSIJSA-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: PT01555, Oxysterols receptor LXR-alpha
Protein ID: PT01887, Oxysterols receptor LXR-beta