General Information of the Compound
Compound ID
CP0863089
Compound Name
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylamino-5H-furan-2-one
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Structure
Formula
C19H19NO4S
Molecular Weight
357.431
Canonical SMILES
CC1(C)OC(=O)C(Nc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
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InChI
InChI=1S/C19H19NO4S/c1-19(2)16(13-9-11-15(12-10-13)25(3,22)23)17(18(21)24-19)20-14-7-5-4-6-8-14/h4-12,20H,1-3H3
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InChIKey
BWWGQVVECVBFOE-UHFFFAOYSA-N
Physicochemical Property
logP
3.2487
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
72.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 10108987
SID: 15097622
ChEMBL ID
CHEMBL410419
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: 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 = 500 nM
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