General Information of the Compound
Compound ID
CP0048346
Compound Name
N-[6-(2,4-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
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Synonyms
158205-05-1
BDBM50029603
CHEMBL287919
CS-6783
HY-19217
L 745,337
L 745337
L-745,337
L-745337
L745,337
N-(6-((2,4-Difluorophenyl)thio)-2,3-dihydro-1-oxo-1H-inden-5-yl)methanesulfonamide
SCHEMBL2464202
Thioflosulide
ZINC1887701
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Structure
Formula
C16H13F2NO3S2
Molecular Weight
369.414
Canonical SMILES
CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1ccc(F)cc1F
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InChI
InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
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InChIKey
HDUWKQUHMUSICC-UHFFFAOYSA-N
Physicochemical Property
logP
3.6164
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
63.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 9799453
SID: 14755258
ChEMBL ID
CHEMBL287919
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: PT00940, Prostaglandin G/H synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 nM
2 IC50 > 100000 nM
Protein ID: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM
2 IC50 = 140 nM
Clinical Information about the Compound
Drug 1 ( L-745337 )
Drug Name L-745337
Indication
Asthma
Terminated
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
Modulator