General Information of the Compound
Compound ID
CP0552954
Compound Name
N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]acetamide
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Structure
Formula
C17H20N2O4S
Molecular Weight
348.424
Canonical SMILES
CN(c1ccc(NC(C)=O)cc1OCc1ccccc1)S(C)(=O)=O
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InChI
InChI=1S/C17H20N2O4S/c1-13(20)18-15-9-10-16(19(2)24(3,21)22)17(11-15)23-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,18,20)
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InChIKey
NLCLNFKENWNVRH-UHFFFAOYSA-N
Physicochemical Property
logP
2.6198
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 24807241
SID: 49753535
ChEMBL ID
CHEMBL272456
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 = 16670 nM
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