General Information of the Compound
Compound ID
CP0546399
Compound Name
(4-phenylmethoxyphenyl) N-(3-chloroanilino)-N-(4-chlorophenyl)sulfonylcarbamate
    Show/Hide
Formula
C26H20Cl2N2O5S
Molecular Weight
543.428
Canonical SMILES
Clc1ccc(cc1)S(=O)(=O)N(Nc1cccc(Cl)c1)C(=O)Oc1ccc(OCc2ccccc2)cc1
    Show/Hide
InChI
InChI=1S/C26H20Cl2N2O5S/c27-20-9-15-25(16-10-20)36(32,33)30(29-22-8-4-7-21(28)17-22)26(31)35-24-13-11-23(12-14-24)34-18-19-5-2-1-3-6-19/h1-17,29H,18H2
    Show/Hide
InChIKey
RMSNLMYIWIRKKV-UHFFFAOYSA-N
Physicochemical Property
logP
6.7892
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
84.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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
ChEMBL ID
CHEMBL4851179
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 = 150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.16 nM