General Information of the Compound
Compound ID
CP0277931
Compound Name
4-[4-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrol-3-yl]benzenesulfonamide
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Structure
Formula
C18H16N2O5S
Molecular Weight
372.402
Canonical SMILES
COc1ccc(cc1)C1=C(C(=O)N(C)C1=O)c1ccc(cc1)S(N)(=O)=O
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InChI
InChI=1S/C18H16N2O5S/c1-20-17(21)15(11-3-7-13(25-2)8-4-11)16(18(20)22)12-5-9-14(10-6-12)26(19,23)24/h3-10H,1-2H3,(H2,19,23,24)
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InChIKey
JGFKRLHJJAGXAW-UHFFFAOYSA-N
Physicochemical Property
logP
1.252
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
106.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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).

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PubChem ID
CID: 90654521
ChEMBL ID
CHEMBL3233601
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: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 3.1 nM
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