General Information of the Compound
Compound ID
CP0444299
Compound Name
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(5-methylpyrazol-1-yl)acetamide
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Structure
Formula
C29H30N4O6S
Molecular Weight
562.648
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CS(=O)(=O)NC(=O)Cn2nccc2C)cc1
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InChI
InChI=1S/C29H30N4O6S/c1-4-38-27-22-8-6-7-9-23(22)28(39-5-2)26-24(27)16-32(29(26)35)21-12-10-20(11-13-21)18-40(36,37)31-25(34)17-33-19(3)14-15-30-33/h6-15H,4-5,16-18H2,1-3H3,(H,31,34)
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InChIKey
IDYLGFGZVZEWRS-UHFFFAOYSA-N
Physicochemical Property
logP
3.94872
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
119.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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).

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PubChem ID
CID: 44453657
ChEMBL ID
CHEMBL403492
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 = 2 nM
   TI
   LI
   LO
   TS
2
Ki = 600 nM
   TI
   LI
   LO
   TS