General Information of the Compound
Compound ID
CP0443957
Compound Name
4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1-benzofuran-2-carboxylic acid
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Structure
Formula
C26H26N2O5S
Molecular Weight
478.57
Canonical SMILES
CC(C)(C)c1ccc(CN(Cc2cccc3oc(cc23)C(O)=O)S(=O)(=O)c2cccnc2)cc1
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InChI
InChI=1S/C26H26N2O5S/c1-26(2,3)20-11-9-18(10-12-20)16-28(34(31,32)21-7-5-13-27-15-21)17-19-6-4-8-23-22(19)14-24(33-23)25(29)30/h4-15H,16-17H2,1-3H3,(H,29,30)
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InChIKey
PKWQYPAFJGALJT-UHFFFAOYSA-N
Physicochemical Property
logP
5.2146
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
100.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 155516303
ChEMBL ID
CHEMBL4443289
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: PT00948, Prostaglandin E2 receptor EP2 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 15 nM
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