General Information of the Compound
Compound ID
CP0446446
Compound Name
2-[5-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetic acid
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Structure
Formula
C18H16FNO4S
Molecular Weight
361.394
Canonical SMILES
Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
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InChIKey
UNZRWCRCVPJLCE-UHFFFAOYSA-N
Physicochemical Property
logP
3.26134
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
76.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 11245359
SID: 16330010
ChEMBL ID
CHEMBL193753
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: PT01054, Prostaglandin D2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 2184 nM
   TI
   LI
   LO
   TS
2
Ki = 457 nM
   TI
   LI
   LO
   TS