General Information of the Compound
Compound ID
CP0365850
Compound Name
4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e][1,2]thiazine-3-carboxylic acid biphenyl-4-ylamide
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Structure
Formula
C21H16N2O4S
Molecular Weight
392.436
Canonical SMILES
OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C21H16N2O4S/c24-20-17-8-4-5-9-18(17)28(26,27)23-19(20)21(25)22-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,23-24H,(H,22,25)
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InChIKey
XIYQXYGLUJTURF-UHFFFAOYSA-N
Physicochemical Property
logP
3.5108
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 54728413
ChEMBL ID
CHEMBL1076742
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 = 6730 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3130 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 = 92600 nM
   TI
   LI
   LO
   TS