General Information of the Compound
Compound ID
CP0457619
Compound Name
N-benzyl-2-ethoxycarbonyl-6-methoxy-3-phenylinden-1-imine oxide
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Structure
Formula
C26H23NO4
Molecular Weight
413.473
Canonical SMILES
CCOC(=O)c1c(-c2ccccc2)c2ccc(OC)cc2[c-]1[N+](=O)Cc1ccccc1
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InChI
InChI=1S/C26H23NO4/c1-3-31-26(28)24-23(19-12-8-5-9-13-19)21-15-14-20(30-2)16-22(21)25(24)27(29)17-18-10-6-4-7-11-18/h4-16H,3,17H2,1-2H3/b27-25+
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InChIKey
IZTWFXHORIFBSE-IMVLJIQESA-N
Physicochemical Property
logP
6.0216
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
55.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 44443520
ChEMBL ID
CHEMBL249225
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
EC50 > 10000 nM
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