General Information of the Compound
Compound ID
CP0930472
Compound Name
7-((1R,2S)-2-(3-(1-hydroxyhexyl)phenyl)-5-oxocyclopentyl)heptanoic acid
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Structure
Formula
C24H36O4
Molecular Weight
388.548
Canonical SMILES
CCCCCC(O)c1cccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)c1
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InChI
InChI=1S/C24H36O4/c1-2-3-6-13-22(25)19-11-9-10-18(17-19)20-15-16-23(26)21(20)12-7-4-5-8-14-24(27)28/h9-11,17,20-22,25H,2-8,12-16H2,1H3,(H,27,28)/t20-,21-,22?/m1/s1
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InChIKey
BLOIHCNTBIMVJG-JAZPPYFYSA-N
Physicochemical Property
logP
5.7882
Rotatable Bonds
13
Heavy Atom Count
28
Polar Areas
74.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 59465595
ChEMBL ID
CHEMBL3914108
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: PT00948, Prostaglandin E2 receptor EP2 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 50000 nM
   TI
   LI
   LO
   TS
2
Ki = 15000 nM
   TI
   LI
   LO
   TS