General Information of the Compound
| Compound ID |
CP0450100
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| Compound Name |
4-nitrooxybutyl 2-amino-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
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| Structure |
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| Formula |
C24H26FN3O7S
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| Molecular Weight |
519.551
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| Canonical SMILES |
Cc1c(cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1)C(N)C(=O)OCCCCO[N+]([O-])=O
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| InChI |
InChI=1S/C24H26FN3O7S/c1-16-21(23(26)24(29)34-12-3-4-13-35-28(30)31)15-22(27(16)19-7-5-6-18(25)14-19)17-8-10-20(11-9-17)36(2,32)33/h5-11,14-15,23H,3-4,12-13,26H2,1-2H3
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| InChIKey |
YRSFZBIUZKHZSQ-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