General Information of the Compound
Compound ID
CP0460409
Compound Name
1-(4,4-Dimethyl-3-methylene-2-phenyl-cyclobut-1-enyl)-4-methanesulfonyl-benzene
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Structure
Formula
C20H20O2S
Molecular Weight
324.445
Canonical SMILES
CC1(C)C(=C)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1
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InChI
InChI=1S/C20H20O2S/c1-14-18(15-8-6-5-7-9-15)19(20(14,2)3)16-10-12-17(13-11-16)23(4,21)22/h5-13H,1H2,2-4H3
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InChIKey
FYNBOGBNIRAUMO-UHFFFAOYSA-N
Physicochemical Property
logP
4.5969
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 18969715
ChEMBL ID
CHEMBL92443
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: PT00940, Prostaglandin G/H synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2.2 nM
   TI
   LI
   LO
   TS