General Information of the Compound
Compound ID
CP0095089
Compound Name
2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
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Synonyms
124708-EP2292576A2
124708-EP2292592A1
124708-EP2295426A1
124708-EP2295427A1
182133-25-1
2-(4-methoxyphenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]thiophen-6-ol
2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-6-ol
AC1L4522
AKOS030631785
AN-538
ARZOXIFENE
Arzoxifene
Arzoxifene [INN]
BDBM19442
Benzo(b)thiophene-6-ol, 2-(4-methoxyphenyl)-3-(4-(2-(1-piperidinyl)
CHEMBL226267
DTXSID10171255
E569WG6E60
FT-0751607
KB-05502
LY 353381
LY-353381
SB19713
SCHEMBL285277
UNII-E569WG6E60
ZINC1544683
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Structure
Formula
C28H29NO4S
Molecular Weight
475.61
Canonical SMILES
COc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
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InChI
InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3
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InChIKey
MCGDSOGUHLTADD-UHFFFAOYSA-N
CAS
182133-25-1
Physicochemical Property
logP
6.9395
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
51.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 179337
SID: 14785402
ChEMBL ID
CHEMBL226267
DrugBank ID
DB06249
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: PT00886, Estrogen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 21.5 nM
2 IC50 = 42 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 400 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ARZOXIFENE )
Drug Name ARZOXIFENE
Indication
Breast cancer
Approved
Target(s)
Estrogen receptor (ESR)
 Target Info 
Inhibitor
Estrogen receptor beta (ESR2)
 Target Info 
Inhibitor