General Information of the Compound
Compound ID
CP0425435
Compound Name
(4-ethylphenyl) N-anilino-N-(4-methoxyphenyl)sulfonylcarbamate
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Structure
Formula
C22H22N2O5S
Molecular Weight
426.494
Canonical SMILES
CCc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
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InChI
InChI=1S/C22H22N2O5S/c1-3-17-9-11-20(12-10-17)29-22(25)24(23-18-7-5-4-6-8-18)30(26,27)21-15-13-19(28-2)14-16-21/h4-16,23H,3H2,1-2H3
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InChIKey
RVPHILLSHMPXJC-UHFFFAOYSA-N
Physicochemical Property
logP
4.4744
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
84.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 127038621
ChEMBL ID
CHEMBL3746507
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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