General Information of the Compound
| Compound ID |
CP0439583
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H20FNO5S
|
||||||||||||||||||
| Molecular Weight |
429.469
|
||||||||||||||||||
| Canonical SMILES |
CCOC(=O)C(=O)c1cc(-c2ccc(cc2)S(C)(=O)=O)n(c1C)-c1ccc(F)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H20FNO5S/c1-4-29-22(26)21(25)19-13-20(15-5-11-18(12-6-15)30(3,27)28)24(14(19)2)17-9-7-16(23)8-10-17/h5-13H,4H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
XBFJAKXVWDTTGL-UHFFFAOYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01898, Prostaglandin G/H synthase 1
Protein ID: PT01062, Prostaglandin G/H synthase 2