General Information of the Compound
Compound ID
CP0442357
Compound Name
4-(3-(2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
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Structure
Formula
C24H28FNO4
Molecular Weight
413.489
Canonical SMILES
OC(CCC1CCC(=O)N1CCCc1ccc(cc1)C(O)=O)Cc1cccc(F)c1
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InChI
InChI=1S/C24H28FNO4/c25-20-5-1-3-18(15-20)16-22(27)12-10-21-11-13-23(28)26(21)14-2-4-17-6-8-19(9-7-17)24(29)30/h1,3,5-9,15,21-22,27H,2,4,10-14,16H2,(H,29,30)
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InChIKey
CILMWGKYOULOMR-UHFFFAOYSA-N
Physicochemical Property
logP
3.8313
Rotatable Bonds
10
Heavy Atom Count
30
Polar Areas
77.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 11165865
SID: 16245387
ChEMBL ID
CHEMBL208080
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: PT05828, Prostaglandin E2 receptor EP2 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 3200 nM
   TI
   LI
   LO
   TS
Protein ID: PT04548, Prostaglandin E2 receptor EP4 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 126 nM
   TI
   LI
   LO
   TS