General Information of the Compound
| Compound ID |
CP0189596
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| Compound Name |
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[(2-ethoxy-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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| Structure |
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| Formula |
C29H31ClFN3O6S
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| Molecular Weight |
604.1
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| Canonical SMILES |
CCOc1nn2CCCCc2c1S(=O)(=O)N1C[C@H](CCC(O)=O)Oc2ccc(\C=C(/C)c3c(F)cccc3Cl)cc12
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| InChI |
InChI=1S/C29H31ClFN3O6S/c1-3-39-29-28(23-9-4-5-14-33(23)32-29)41(37,38)34-17-20(11-13-26(35)36)40-25-12-10-19(16-24(25)34)15-18(2)27-21(30)7-6-8-22(27)31/h6-8,10,12,15-16,20H,3-5,9,11,13-14,17H2,1-2H3,(H,35,36)/b18-15+/t20-/m0/s1
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| InChIKey |
OVVAVGGLUBGRAZ-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