General Information of the Compound
Compound ID
CP0504968
Compound Name
N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]benzamide
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Structure
Formula
C22H22N2O4S
Molecular Weight
410.495
Canonical SMILES
CN(c1ccc(NC(=O)c2ccccc2)cc1OCc1ccccc1)S(C)(=O)=O
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InChI
InChI=1S/C22H22N2O4S/c1-24(29(2,26)27)20-14-13-19(23-22(25)18-11-7-4-8-12-18)15-21(20)28-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3,(H,23,25)
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InChIKey
GOZWSVNBKVVIEJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.9137
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 24807242
SID: 49753536
ChEMBL ID
CHEMBL443066
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 = 1770 nM
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