General Information of the Compound
| Compound ID |
CP0390170
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| Compound Name |
2-[[2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
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| Structure |
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| Formula |
C22H22FN3O6S
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| Molecular Weight |
475.498
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| Canonical SMILES |
Cc1c(CC(=O)NCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
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| InChI |
InChI=1S/C22H22FN3O6S/c1-15-17(13-22(27)24-10-11-32-26(28)29)12-21(25(15)19-5-3-4-18(23)14-19)16-6-8-20(9-7-16)33(2,30)31/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,27)
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| InChIKey |
DDCPJAIQOLZJQA-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