General Information of the Compound
Compound ID
CP0375712
Compound Name
(4-phenoxyphenyl) N-anilino-N-(4-methoxyphenyl)sulfonylcarbamate
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Structure
Formula
C26H22N2O6S
Molecular Weight
490.537
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(Oc2ccccc2)cc1
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InChI
InChI=1S/C26H22N2O6S/c1-32-21-16-18-25(19-17-21)35(30,31)28(27-20-8-4-2-5-9-20)26(29)34-24-14-12-23(13-15-24)33-22-10-6-3-7-11-22/h2-19,27H,1H3
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InChIKey
BNWICJQXSUBMPV-UHFFFAOYSA-N
Physicochemical Property
logP
5.7043
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
94.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 127038623
ChEMBL ID
CHEMBL3746332
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 = 6600 nM
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