General Information of the Compound
| Compound ID |
CP0537034
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| Compound Name |
US9458171, 335
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| Formula |
C35H33F8NO6S
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| Molecular Weight |
747.701
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| Canonical SMILES |
Cc1cccc(F)c1COC(c1ccc(cc1)[C@@]1(CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C35H33F8NO6S/c1-21-3-2-4-29(37)28(21)19-50-33(34(38,39)40,35(41,42)43)25-11-9-24(10-12-25)32(51(48,49)27-15-13-26(36)14-16-27)17-18-44(20-32)30(45)22-5-7-23(8-6-22)31(46)47/h2-4,9-16,22-23H,5-8,17-20H2,1H3,(H,46,47)/t22-,23-,32-/m0/s1
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| InChIKey |
AEIAAWBDOUMTLX-HYUGZUBYSA-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