General Information of the Compound
| Compound ID |
CP0119066
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| Compound Name |
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydropyrrolo[3,2-c]pyridin-1-yl]acetic acid
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| Structure |
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| Formula |
C25H26N2O5S
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| Molecular Weight |
466.559
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| Canonical SMILES |
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(CC(C)(C)NC2=O)n1CC(O)=O
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| InChI |
InChI=1S/C25H26N2O5S/c1-16-19(23-20(27(16)15-22(28)29)14-25(2,3)26-24(23)30)13-17-9-7-8-12-21(17)33(31,32)18-10-5-4-6-11-18/h4-12H,13-15H2,1-3H3,(H,26,30)(H,28,29)
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| InChIKey |
PVIRIKDEWLWATL-UHFFFAOYSA-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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay