General Information of the Compound
Compound ID
CP0502092
Compound Name
N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]naphthalene-2-carboxamide
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Structure
Formula
C26H24N2O4S
Molecular Weight
460.555
Canonical SMILES
CN(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1OCc1ccccc1)S(C)(=O)=O
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InChI
InChI=1S/C26H24N2O4S/c1-28(33(2,30)31)24-15-14-23(17-25(24)32-18-19-8-4-3-5-9-19)27-26(29)22-13-12-20-10-6-7-11-21(20)16-22/h3-17H,18H2,1-2H3,(H,27,29)
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InChIKey
RAWGHIPYLQUDGH-UHFFFAOYSA-N
Physicochemical Property
logP
5.0669
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 24807435
SID: 49753730
ChEMBL ID
CHEMBL270283
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 = 1070 nM
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