General Information of the Compound
Compound ID
CP0037213
Compound Name
(SC-57666)1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4-methylsulfonylbenzene
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Synonyms
1-[2(4-Flurophenyl)-1-cyclopentyl]4-methylsulfonylbenzene
1-[2-(4-fluorophenyl) cyclopenten-1-yl]-4- (methylsulfonyl)benzene
1-[2-(4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
1-fluoro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
AC1L9EJK
BDBM50029614
C11706
CHEBI:8982
CHEMBL274893
CS-7166
DNC003789
GJGZQTGPOKPFES-UHFFFAOYSA-N
HY-U00129
SC-57666
SC57666
SCHEMBL213008
SureCN213008
ZINC18527
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Structure
Formula
C18H17FO2S
Molecular Weight
316.397
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1
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InChI
InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
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InChIKey
GJGZQTGPOKPFES-UHFFFAOYSA-N
Physicochemical Property
logP
4.3239
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 443373
SID: 14923638
ChEMBL ID
CHEMBL274893
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
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 50000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30000 nM
2 IC50 > 100000 nM
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 160 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.6 nM
2 IC50 = 25.7 nM
3 IC50 = 26 nM
4 IC50 < 300 nM
Clinical Information about the Compound
Drug 1 ( SC-57666 )
Drug Name SC-57666
Indication
Rheumatoid arthritis
Discontinued in Phase 1
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
 Target Info 
Inhibitor