General Information of the Compound
| Compound ID |
CP0487452
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C27H24ClF2NO6S
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| Molecular Weight |
564.006
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| Canonical SMILES |
COc1cc(ccc1F)S(=O)(=O)N1C[C@H](CCC(O)=O)Oc2ccc(\C=C(/C)c3c(F)cccc3Cl)cc12
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| InChI |
InChI=1S/C27H24ClF2NO6S/c1-16(27-20(28)4-3-5-22(27)30)12-17-6-10-24-23(13-17)31(15-18(37-24)7-11-26(32)33)38(34,35)19-8-9-21(29)25(14-19)36-2/h3-6,8-10,12-14,18H,7,11,15H2,1-2H3,(H,32,33)/b16-12+/t18-/m0/s1
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| InChIKey |
IAGADVCRVSDGGY-QIPRVMPFSA-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