General Information of the Compound
| Compound ID |
CP0550332
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C27H21ClF5NO5S
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| Molecular Weight |
601.977
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| Canonical SMILES |
C\C(=C/c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1ccc(F)c(c1)C(F)(F)F)c1c(F)cccc1Cl
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| InChI |
InChI=1S/C27H21ClF5NO5S/c1-15(26-20(28)3-2-4-22(26)30)11-16-5-9-24-23(12-16)34(14-17(39-24)6-10-25(35)36)40(37,38)18-7-8-21(29)19(13-18)27(31,32)33/h2-5,7-9,11-13,17H,6,10,14H2,1H3,(H,35,36)/b15-11+/t17-/m0/s1
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| InChIKey |
VIQZVODLWNDRBM-JMPLCFMRSA-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