General Information of the Compound
| Compound ID |
CP0377086
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| Compound Name |
2-nitrooxyethyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
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| Structure |
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| Formula |
C22H21FN2O7S
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| Molecular Weight |
476.482
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| Canonical SMILES |
Cc1c(CC(=O)OCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
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| InChI |
InChI=1S/C22H21FN2O7S/c1-15-17(14-22(26)31-11-12-32-25(27)28)13-21(24(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)33(2,29)30/h3-10,13H,11-12,14H2,1-2H3
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| InChIKey |
SJBGHQZHKFOORM-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