General Information of the Compound
Compound ID
CP0530770
Compound Name
N-(4-nitro-2-phenylmethoxyphenyl)-4-phenylbenzamide
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Structure
Formula
C26H20N2O4
Molecular Weight
424.456
Canonical SMILES
[O-][N+](=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)c(OCc2ccccc2)c1
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InChI
InChI=1S/C26H20N2O4/c29-26(22-13-11-21(12-14-22)20-9-5-2-6-10-20)27-24-16-15-23(28(30)31)17-25(24)32-18-19-7-3-1-4-8-19/h1-17H,18H2,(H,27,29)
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InChIKey
QIGOZYRJSSHXPC-UHFFFAOYSA-N
Physicochemical Property
logP
6.0931
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
81.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 24807045
SID: 49753337
ChEMBL ID
CHEMBL270488
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: PT01255, Aromatase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
IC50 > 25000 nM
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