General Information of the Compound
Compound ID
CP0407703
Compound Name
(4-phenylmethoxyphenyl) N-anilino-N-(4-tert-butylphenyl)sulfonylcarbamate
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Structure
Formula
C30H30N2O5S
Molecular Weight
530.646
Canonical SMILES
CC(C)(C)c1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C30H30N2O5S/c1-30(2,3)24-14-20-28(21-15-24)38(34,35)32(31-25-12-8-5-9-13-25)29(33)37-27-18-16-26(17-19-27)36-22-23-10-6-4-7-11-23/h4-21,31H,22H2,1-3H3
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InChIKey
MIAUXSUODLASLJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.7799
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
84.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 127038977
ChEMBL ID
CHEMBL3747438
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
   TI
   LI
   LO
   TS