General Information of the Compound
Compound ID
CP0098537
Compound Name
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]methanesulfonamide
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Structure
Formula
C23H19NO4S
Molecular Weight
405.475
Canonical SMILES
CS(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
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InChI
InChI=1S/C23H19NO4S/c1-29(27,28)24-19-6-2-5-18(13-19)23-21-10-8-16(12-17(21)9-11-22(23)26)15-4-3-7-20(25)14-15/h2-14,24-26H,1H3
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InChIKey
FRZBNIHVXARHST-UHFFFAOYSA-N
Physicochemical Property
logP
4.9565
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
86.63
Hydrogen Bond Donor Count
3
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: 25069768
SID: 56408003
ChEMBL ID
CHEMBL1650658
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: PT01498, 17-beta-hydroxysteroid dehydrogenase type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  1
1
IC50 = 71 nM
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