General Information of the Compound
Compound ID
CP0231084
Compound Name
2-(4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
    Show/Hide
Synonyms
1-(4-Chlorobenzyl)-5-fluoro-7-mesyl-2,3-propano-1H-indole-10-ylacetic acid
126596-EP2295409A1
2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-Cyclopent[b]indole-3-acetic acid
571170-81-5
AKOS016006816
ANW-67605
AX8238513
BDBM50205278
CHEMBL221007
CS-13849
CS-M1273
CTK8C2002
DIASTEREOMER 2
DTXSID00436805
KB-71920
KS-00001EH0
MK-0524 Laropiprant
SCHEMBL1044552
TC-156350
    Show/Hide
Structure
Formula
C21H19ClFNO4S
Molecular Weight
435.904
Canonical SMILES
CS(=O)(=O)c1cc(F)cc2c3CCC(CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
    Show/Hide
InChI
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
    Show/Hide
InChIKey
NXFFJDQHYLNEJK-UHFFFAOYSA-N
Physicochemical Property
logP
4.3901
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
76.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10216733
SID: 15215771
ChEMBL ID
CHEMBL221007
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 8.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.57 nM
Clinical Information about the Compound
Drug 1 ( DIASTEREOMER 2 )
Drug Name DIASTEREOMER 2
Target(s)
Prostaglandin D2 receptor (PTGDR)
 Target Info 
Inhibitor