General Information of the Compound
| Compound ID |
CP0546643
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| Compound Name |
3-[(2S)-6-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C26H20ClF4NO5S
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| Molecular Weight |
569.96
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| Canonical SMILES |
OC(=O)CC[C@H]1CN(c2cc(\C=C\c3ccc(Cl)cc3F)ccc2O1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C26H20ClF4NO5S/c27-19-8-7-17(22(28)14-19)6-4-16-5-10-24-23(12-16)32(15-20(37-24)9-11-25(33)34)38(35,36)21-3-1-2-18(13-21)26(29,30)31/h1-8,10,12-14,20H,9,11,15H2,(H,33,34)/b6-4+/t20-/m0/s1
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| InChIKey |
CHEQOKITZUZASI-XXIDSNJLSA-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