General Information of the Compound
| Compound ID |
CP0552292
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| Compound Name |
US9458171, 294
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| Formula |
C31H32F7NO6S
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| Molecular Weight |
679.651
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| Canonical SMILES |
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(OCC1CC1)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C31H32F7NO6S/c32-24-11-13-25(14-12-24)46(43,44)28(15-16-39(18-28)26(40)20-3-5-21(6-4-20)27(41)42)22-7-9-23(10-8-22)29(30(33,34)35,31(36,37)38)45-17-19-1-2-19/h7-14,19-21H,1-6,15-18H2,(H,41,42)/t20-,21-,28-/m0/s1
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| InChIKey |
CMKVYYJUUIUKCS-CZBREUMFSA-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