General Information of the Compound
| Compound ID |
CP0552372
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| Compound Name |
3-[(2S)-6-[(E)-2-[2-(trifluoromethyl)phenyl]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 |
C28H23F6NO5S
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| Molecular Weight |
599.549
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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(F)(F)F
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| InChI |
InChI=1S/C28H23F6NO5S/c1-17(22-7-2-3-8-23(22)28(32,33)34)13-18-9-11-25-24(14-18)35(16-20(40-25)10-12-26(36)37)41(38,39)21-6-4-5-19(15-21)27(29,30)31/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,36,37)/b17-13+/t20-/m0/s1
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| InChIKey |
HDMYLIJUBRHCCJ-NXNYUAIASA-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