General Information of the Compound
Compound ID
CP0566570
Compound Name
(4-methylphenyl) N-anilino-N-(4-methylphenyl)sulfonylcarbamate
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Structure
Formula
C21H20N2O4S
Molecular Weight
396.468
Canonical SMILES
Cc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
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InChI
InChI=1S/C21H20N2O4S/c1-16-8-12-19(13-9-16)27-21(24)23(22-18-6-4-3-5-7-18)28(25,26)20-14-10-17(2)11-15-20/h3-15,22H,1-2H3
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InChIKey
DRFBBOCVKCCSCK-UHFFFAOYSA-N
Physicochemical Property
logP
4.52024
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
75.71
Hydrogen Bond Donor Count
1
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).

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PubChem ID
CID: 127042501
ChEMBL ID
CHEMBL3746644
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 = 6100 nM
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