General Information of the Compound
Compound ID
CP0454395
Compound Name
(E)-2-(4-(methylsulfonyl)styryl)furan
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Synonyms
(E)-2-(4-(methylsulfonyl)styryl)furan
CHEMBL1288742
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Structure
Formula
C13H12O3S
Molecular Weight
248.303
Canonical SMILES
CS(=O)(=O)c1ccc(\C=C\c2ccco2)cc1
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InChI
InChI=1S/C13H12O3S/c1-17(14,15)13-8-5-11(6-9-13)4-7-12-3-2-10-16-12/h2-10H,1H3/b7-4+
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InChIKey
WFCBWFJZEUDGIS-QPJJXVBHSA-N
Physicochemical Property
logP
2.8535
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
47.28
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 52946891
ChEMBL ID
CHEMBL1288742
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: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 1180 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (E)-2-(4-(methylsulfonyl)styryl)furan )
Drug Name (E)-2-(4-(methylsulfonyl)styryl)furan
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
Inhibitor