General Information of the Compound
Compound ID
CP0365848
Compound Name
4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid[3-chloro-4-(4-chloro-benzoyl)-phenyl]-amide
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Structure
Formula
C22H14Cl2N2O5S
Molecular Weight
489.336
Canonical SMILES
OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1
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InChI
InChI=1S/C22H14Cl2N2O5S/c23-13-7-5-12(6-8-13)20(27)15-10-9-14(11-17(15)24)25-22(29)19-21(28)16-3-1-2-4-18(16)32(30,31)26-19/h1-11,26,28H,(H,25,29)
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InChIKey
JLEJUISXFAAYMY-UHFFFAOYSA-N
Physicochemical Property
logP
4.3816
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
112.57
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 54728409
ChEMBL ID
CHEMBL1088300
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 = 1140 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 110 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 = 95600 nM
   TI
   LI
   LO
   TS