General Information of the Compound
| Compound ID |
CP0564749
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| Compound Name |
US9458171, 297
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| Formula |
C33H36F7NO6S
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| Molecular Weight |
707.705
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| Canonical SMILES |
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(OCC1CCCC1)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C33H36F7NO6S/c34-26-13-15-27(16-14-26)48(45,46)30(17-18-41(20-30)28(42)22-5-7-23(8-6-22)29(43)44)24-9-11-25(12-10-24)31(32(35,36)37,33(38,39)40)47-19-21-3-1-2-4-21/h9-16,21-23H,1-8,17-20H2,(H,43,44)/t22-,23-,30-/m0/s1
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| InChIKey |
PLKYVCCAKOPPGQ-ZRLASMASSA-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