General Information of the Compound
Compound ID
CP0096991
Compound Name
2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
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Structure
Formula
C24H21NO6
Molecular Weight
419.433
Canonical SMILES
CCOc1c2C(=O)N(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC(O)=O)cc1
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InChI
InChI=1S/C24H21NO6/c1-3-30-21-16-7-5-6-8-17(16)22(31-4-2)20-19(21)23(28)25(24(20)29)15-11-9-14(10-12-15)13-18(26)27/h5-12H,3-4,13H2,1-2H3,(H,26,27)
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InChIKey
LTYQNZUPTCIVLW-UHFFFAOYSA-N
Physicochemical Property
logP
4.0649
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
93.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 10223809
SID: 15224785
ChEMBL ID
CHEMBL4224936
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: PT01534, Prostaglandin E2 receptor EP4 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 158.49 nM
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