General Information of the Compound
Compound ID
CP0562485
Compound Name
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide
    Show/Hide
Structure
Formula
C31H30N2O6S
Molecular Weight
558.656
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CS(=O)(=O)NC(=O)Cc2ccccc2)cc1
    Show/Hide
InChI
InChI=1S/C31H30N2O6S/c1-3-38-29-24-12-8-9-13-25(24)30(39-4-2)28-26(29)19-33(31(28)35)23-16-14-22(15-17-23)20-40(36,37)32-27(34)18-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,32,34)
    Show/Hide
InChIKey
KMJMTGRDBYDENY-UHFFFAOYSA-N
Physicochemical Property
logP
4.9863
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
102.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 10120328
SID: 15108969
ChEMBL ID
CHEMBL255422
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)  2
1
Ki = 0.31 nM
   TI
   LI
   LO
   TS
2
Ki > 4000 nM
   TI
   LI
   LO
   TS