General Information of the Compound
Compound ID
CP0150131
Compound Name
4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid[6-(3,4-dichloro-phenyl)-pyridin-3-yl]-amide
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Structure
Formula
C20H13Cl2N3O4S
Molecular Weight
462.314
Canonical SMILES
OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc1ccc(nc1)-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C20H13Cl2N3O4S/c21-14-7-5-11(9-15(14)22)16-8-6-12(10-23-16)24-20(27)18-19(26)13-3-1-2-4-17(13)30(28,29)25-18/h1-10,25-26H,(H,24,27)
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InChIKey
UIUZKLJPZRUSAH-UHFFFAOYSA-N
Physicochemical Property
logP
4.2126
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
108.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 54728419
ChEMBL ID
CHEMBL1082015
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 = 690 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 160 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 = 33700 nM
   TI
   LI
   LO
   TS