General Information of the Compound
Compound ID
CP0393736
Compound Name
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2,2-diphenylacetamide
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Structure
Formula
C37H34N2O6S
Molecular Weight
634.754
Canonical SMILES
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CS(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
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InChI
InChI=1S/C37H34N2O6S/c1-3-44-34-29-17-11-12-18-30(29)35(45-4-2)33-31(34)23-39(37(33)41)28-21-19-25(20-22-28)24-46(42,43)38-36(40)32(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-22,32H,3-4,23-24H2,1-2H3,(H,38,40)
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InChIKey
RSDZJFIZACEOJA-UHFFFAOYSA-N
Physicochemical Property
logP
6.5757
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
102.01
Hydrogen Bond Donor Count
1
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).

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PubChem ID
CID: 44453997
ChEMBL ID
CHEMBL404653
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 = 7.9 nM
   TI
   LI
   LO
   TS
2
Ki > 4000 nM
   TI
   LI
   LO
   TS