General Information of the Compound
| Compound ID |
CP0416605
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| Compound Name |
US9458171, 405
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| Structure |
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| Formula |
C28H25F8N3O5S
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| Molecular Weight |
667.575
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCC2(CC1)NC(=O)NC2=O)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C28H25F8N3O5S/c29-19-5-7-20(8-6-19)45(43,44)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-39(15-25)21(40)16-9-11-24(12-10-16)22(41)37-23(42)38-24/h1-8,16H,9-15H2,(H2,37,38,41,42)/t16?,24?,25-/m0/s1
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| InChIKey |
QJZRZLRWRGWGLC-ITNSIVGMSA-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