General Information of the Compound
Compound ID
CP0288212
Compound Name
4-Hydroxy-2-methyl-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
C22H16Cl2N2O4S
Molecular Weight
475.353
Canonical SMILES
CN1C(C(=O)Nc2ccc(cc2)-c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2S1(=O)=O
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InChI
InChI=1S/C22H16Cl2N2O4S/c1-26-20(21(27)16-4-2-3-5-19(16)31(26,29)30)22(28)25-15-9-6-13(7-10-15)14-8-11-17(23)18(24)12-14/h2-12,27H,1H3,(H,25,28)
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InChIKey
UHJZWGNEOLBDMK-UHFFFAOYSA-N
Physicochemical Property
logP
5.1598
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 54728427
ChEMBL ID
CHEMBL1082146
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 = 2040 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 280 nM