General Information of the Compound
| Compound ID |
CP0138557
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
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| Formula |
C29H31ClFN3O7S
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| Molecular Weight |
620.099
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| Canonical SMILES |
C\C(=C/c1ccc2O[C@@H](CCC(O)=O)CN(c2c1)S(=O)(=O)c1c(OCCO)nn2CCCCc12)c1c(F)cccc1Cl
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| InChI |
InChI=1S/C29H31ClFN3O7S/c1-18(27-21(30)5-4-6-22(27)31)15-19-8-10-25-24(16-19)34(17-20(41-25)9-11-26(36)37)42(38,39)28-23-7-2-3-12-33(23)32-29(28)40-14-13-35/h4-6,8,10,15-16,20,35H,2-3,7,9,11-14,17H2,1H3,(H,36,37)/b18-15+/t20-/m0/s1
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| InChIKey |
HPQYNFQULKCPRB-POLXVDLBSA-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