General Information of the Compound
Compound ID
CP0265323
Compound Name
4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid(3',4'-dimethyl-biphenyl-4-yl)-amide
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Structure
Formula
C23H20N2O4S
Molecular Weight
420.49
Canonical SMILES
Cc1ccc(cc1C)-c1ccc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
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InChI
InChI=1S/C23H20N2O4S/c1-14-7-8-17(13-15(14)2)16-9-11-18(12-10-16)24-23(27)21-22(26)19-5-3-4-6-20(19)30(28,29)25-21/h3-13,25-26H,1-2H3,(H,24,27)
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InChIKey
ATLCLKVCFGVILG-UHFFFAOYSA-N
Physicochemical Property
logP
4.12764
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 54728429
ChEMBL ID
CHEMBL1086884
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 < 750 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 26 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 > 57700 nM
   TI
   LI
   LO
   TS