General Information of the Compound
Compound ID
CP0261616
Compound Name
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-methylbenzenesulfonamide
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Structure
Formula
C29H23NO4S
Molecular Weight
481.573
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1
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InChI
InChI=1S/C29H23NO4S/c1-19-8-12-26(13-9-19)35(33,34)30-24-6-2-5-23(17-24)29-27-14-10-21(16-22(27)11-15-28(29)32)20-4-3-7-25(31)18-20/h2-18,30-32H,1H3
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InChIKey
RYDCJVVFSHANJH-UHFFFAOYSA-N
Physicochemical Property
logP
6.69422
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
86.63
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 57384516
SID: 136914368
ChEMBL ID
CHEMBL2041377
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 = 633 nM
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