General Information of the Compound
Compound ID
CP0061060
Compound Name
5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-thiophene
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Synonyms
5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
5-Bromo-2-(4-fluorophenyl)-3-(4-methysulfonylphenyl)thiophene
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]thiophene
88149-94-4
CHEBI:4720
CHEMBL42485
CPD000466299
DUP 697
Dup 697
MRWLZPOFPA
SMR000466299
Thiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)-
Thiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]- [CAS]
UNII-MRWLZPOFPA
dup-697
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Structure
Formula
C17H12BrFO2S2
Molecular Weight
411.317
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
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InChI
InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N
CAS
88149-94-4
Physicochemical Property
logP
5.3872
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 3177
SID: 14928864
ChEMBL ID
CHEMBL42485
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000880 COS
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 870 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 800 nM
2 IC50 = 810 nM
3 IC50 > 10000 nM
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
IC50 = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 2.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 < 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000880 COS
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 120 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM
2 IC50 = 14 nM
3 IC50 = 20 nM
4 IC50 = 30 nM
5 IC50 = 33.1 nM
6 IC50 = 40 nM
7 IC50 = 60 nM
8 IC50 = 170 nM
9 IC50 = 190 nM
10 IC50 = 7000 nM
Clinical Information about the Compound
Drug 1 ( DUP 697 )
Drug Name DUP 697
Indication
Pain
Discontinued in Phase 1
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
 Target Info 
Inhibitor