General Information of the Compound
Compound ID
CP0238803
Compound Name
N-[6-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
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Structure
Formula
C15H16N2O3S3
Molecular Weight
368.505
Canonical SMILES
CCc1csc(Sc2cc3C(=O)CCc3cc2NS(C)(=O)=O)n1
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InChI
InChI=1S/C15H16N2O3S3/c1-3-10-8-21-15(16-10)22-14-7-11-9(4-5-13(11)18)6-12(14)17-23(2,19)20/h6-8,17H,3-5H2,1-2H3
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InChIKey
FSLBQTAGYFUJKD-UHFFFAOYSA-N
Physicochemical Property
logP
3.3571
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 44286326
ChEMBL ID
CHEMBL289731
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 = 49 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 280 nM