General Information of the Compound
| Compound ID |
CP0552371
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Structure |
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| Formula |
C29H26ClF2NO5S
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| Molecular Weight |
574.045
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| Canonical SMILES |
C\C(=C/c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1ccc(F)c(c1)C1CC1)c1c(F)cccc1Cl
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| InChI |
InChI=1S/C29H26ClF2NO5S/c1-17(29-23(30)3-2-4-25(29)32)13-18-5-11-27-26(14-18)33(16-20(38-27)8-12-28(34)35)39(36,37)21-9-10-24(31)22(15-21)19-6-7-19/h2-5,9-11,13-15,19-20H,6-8,12,16H2,1H3,(H,34,35)/b17-13+/t20-/m0/s1
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| InChIKey |
GWWYZVGKIYDKCQ-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