General Information of the Compound
Compound ID
CP0499458
Compound Name
2,6-dimethyl-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)benzenesulfonamide
    Show/Hide
Structure
Formula
C36H39N3O6S
Molecular Weight
641.79
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2c(C)cccc2C)cc1C
    Show/Hide
InChI
InChI=1S/C36H39N3O6S/c1-6-44-31-26-13-8-9-14-27(26)32(45-7-2)30-28(31)21-39(34(30)40)29-16-15-25(19-24(29)5)20-36(17-18-36)37-35(41)38-46(42,43)33-22(3)11-10-12-23(33)4/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
    Show/Hide
InChIKey
BHZQADXHKGWFSX-UHFFFAOYSA-N
Physicochemical Property
logP
6.48606
Rotatable Bonds
10
Heavy Atom Count
46
Polar Areas
114.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
46

"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: 25019694
SID: 56363411
ChEMBL ID
CHEMBL1669026
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)  4
1
IC50 = 3.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 19 nM
   TI
   LI
   LO
   TS
3
Ki = 0.4 nM
   TI
   LI
   LO
   TS
4
Ki = 1.6 nM
   TI
   LI
   LO
   TS