General Information of the Compound
Compound ID
CP0340657
Compound Name
4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid(4'-methyl-biphenyl-4-yl)-amide
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Structure
Formula
C22H18N2O4S
Molecular Weight
406.463
Canonical SMILES
Cc1ccc(cc1)-c1ccc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
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InChI
InChI=1S/C22H18N2O4S/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)23-22(26)20-21(25)18-4-2-3-5-19(18)29(27,28)24-20/h2-13,24-25H,1H3,(H,23,26)
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InChIKey
LDSMDBADLINLQL-UHFFFAOYSA-N
Physicochemical Property
logP
3.81922
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 54728428
ChEMBL ID
CHEMBL1087143
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 = 2240 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 70 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