General Information of the Compound
Compound ID
CP0493512
Compound Name
ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrol-3-yl]acetate
    Show/Hide
Structure
Formula
C22H23NO4S
Molecular Weight
397.496
Canonical SMILES
CCOC(=O)Cc1cc(-c2ccccc2)n(c1C)-c1ccc(cc1)S(C)(=O)=O
    Show/Hide
InChI
InChI=1S/C22H23NO4S/c1-4-27-22(24)15-18-14-21(17-8-6-5-7-9-17)23(16(18)2)19-10-12-20(13-11-19)28(3,25)26/h5-14H,4,15H2,1-3H3
    Show/Hide
InChIKey
GKGQUZAYJBBZEK-UHFFFAOYSA-N
Physicochemical Property
logP
3.96182
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
65.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
28

"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
CID: 23634764
SID: 46497682
ChEMBL ID
CHEMBL238031
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000158 J774 Mus musculus (Mouse)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS