General Information of the Compound
Compound ID
CP0346373
Compound Name
4,6-Dihydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid(3',4'-dichloro-biphenyl-4-yl)-amide
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Structure
Formula
C21H14Cl2N2O5S
Molecular Weight
477.325
Canonical SMILES
OC1=C(NS(=O)(=O)c2ccc(O)cc12)C(=O)Nc1ccc(cc1)-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C21H14Cl2N2O5S/c22-16-7-3-12(9-17(16)23)11-1-4-13(5-2-11)24-21(28)19-20(27)15-10-14(26)6-8-18(15)31(29,30)25-19/h1-10,25-27H,(H,24,28)
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InChIKey
OMCDXHFWBWVZIU-UHFFFAOYSA-N
Physicochemical Property
logP
4.5232
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
115.73
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 54728424
ChEMBL ID
CHEMBL1080853
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000390 FF Mesocricetus auratus (Golden hamster)  1
1
IC50 = 1450 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 98 nM
Protein ID: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000390 FF Mesocricetus auratus (Golden hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS