General Information of the Compound
| Compound ID |
CP0552379
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| Compound Name |
3-[(2S)-6-(3-fluoro-5-methoxyphenyl)-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 |
C25H21F4NO6S
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| Molecular Weight |
539.503
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| Canonical SMILES |
COc1cc(F)cc(c1)-c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C25H21F4NO6S/c1-35-20-10-16(9-18(26)13-20)15-5-7-23-22(11-15)30(14-19(36-23)6-8-24(31)32)37(33,34)21-4-2-3-17(12-21)25(27,28)29/h2-5,7,9-13,19H,6,8,14H2,1H3,(H,31,32)/t19-/m0/s1
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| InChIKey |
IJEDAHBJXRUDNL-IBGZPJMESA-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