General Information of the Compound
| Compound ID |
CP0546552
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| Compound Name |
2-[2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylsulfinyl]ethyl nitrate
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| Structure |
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| Formula |
C22H22F2N2O6S2
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| Molecular Weight |
512.556
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| Canonical SMILES |
Cc1c(CC[S+]([O-])CCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)c(F)c1
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| InChI |
InChI=1S/C22H22F2N2O6S2/c1-15-17(9-11-33(29)12-10-32-26(27)28)13-22(16-3-6-19(7-4-16)34(2,30)31)25(15)18-5-8-20(23)21(24)14-18/h3-8,13-14H,9-12H2,1-2H3
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| InChIKey |
JDSRGPIMIYZHLG-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: PT01898, Prostaglandin G/H synthase 1
Protein ID: PT01062, Prostaglandin G/H synthase 2