General Information of the Compound
| Compound ID |
CP0534098
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-methylphenyl)prop-1-enyl]-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 |
C28H26F3NO5S
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| Molecular Weight |
545.579
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| Canonical SMILES |
C\C(=C/c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)c1ccccc1C
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| InChI |
InChI=1S/C28H26F3NO5S/c1-18-6-3-4-9-24(18)19(2)14-20-10-12-26-25(15-20)32(17-22(37-26)11-13-27(33)34)38(35,36)23-8-5-7-21(16-23)28(29,30)31/h3-10,12,14-16,22H,11,13,17H2,1-2H3,(H,33,34)/b19-14+/t22-/m0/s1
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| InChIKey |
VQGMDZNZLVXCRY-SLTDHEAWSA-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