General Information of the Compound
Compound ID
CP0425392
Compound Name
1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(4-fluorophenyl)sulfonylurea
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Structure
Formula
C34H34FN3O6S
Molecular Weight
631.726
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC2(CC2)NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1C
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InChI
InChI=1S/C34H34FN3O6S/c1-4-43-30-25-8-6-7-9-26(25)31(44-5-2)29-27(30)20-38(32(29)39)28-15-10-22(18-21(28)3)19-34(16-17-34)36-33(40)37-45(41,42)24-13-11-23(35)12-14-24/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H2,36,37,40)
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InChIKey
INHMDKGABSBKNR-UHFFFAOYSA-N
Physicochemical Property
logP
6.00832
Rotatable Bonds
10
Heavy Atom Count
45
Polar Areas
114.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 25019696
SID: 56363413
ChEMBL ID
CHEMBL1669024
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 = 4.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 80 nM
   TI
   LI
   LO
   TS
3
Ki = 0.48 nM
   TI
   LI
   LO
   TS
4
Ki = 21 nM
   TI
   LI
   LO
   TS