General Information of the Compound
Compound ID
CP0503018
Compound Name
1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2-methoxyphenyl)sulfonylurea
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Structure
Formula
C35H37N3O7S
Molecular Weight
643.762
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccccc2OC)cc1C
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InChI
InChI=1S/C35H37N3O7S/c1-5-44-31-24-11-7-8-12-25(24)32(45-6-2)30-26(31)21-38(33(30)39)27-16-15-23(19-22(27)3)20-35(17-18-35)36-34(40)37-46(41,42)29-14-10-9-13-28(29)43-4/h7-16,19H,5-6,17-18,20-21H2,1-4H3,(H2,36,37,40)
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InChIKey
XENJXGHXECYFJQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.87782
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
123.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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).

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PubChem ID
CID: 25019185
SID: 56362892
ChEMBL ID
CHEMBL1669009
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 = 3.8 nM
   TI
   LI
   LO
   TS
2
IC50 = 23 nM
   TI
   LI
   LO
   TS
3
Ki = 0.17 nM
   TI
   LI
   LO
   TS
4
Ki = 3 nM
   TI
   LI
   LO
   TS