General Information of the Compound
Compound ID
CP0156584
Compound Name
2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1H-indol-5-ol
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Synonyms
198480-55-6
2-(4-hydroxyphenyl)-3-methyl-1-(4-(2-piperidin-1-yl-ethoxy)-benzyl)-1H-indol-5-ol
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
2-(p-Hydroxyphenyl)-3-methyl-1-(p-(2-piperidinoethoxy)benzyl)indol-5-ol
AC1O5FKF
AKOS030631784
BDBM50099587
CHEMBL44426
DB05414
ERA 923
ERA-923
JICOGKJOQXTAIP-UHFFFAOYSA-N
Pipendoxifene
Pipendoxifene [INN]
SCHEMBL134583
TPC5Q8496G
UNII-TPC5Q8496G
US8815934, No 107
US8815934, No 97
ZINC602799
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Structure
Formula
C29H32N2O3
Molecular Weight
456.586
Canonical SMILES
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
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InChI
InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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InChIKey
JICOGKJOQXTAIP-UHFFFAOYSA-N
CAS
198480-55-6
Physicochemical Property
logP
5.94092
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
57.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 6433099
SID: 12015287
ChEMBL ID
CHEMBL44426
DrugBank ID
DB05414
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 = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 14 nM
Clinical Information about the Compound
Drug 1 ( ERA-923 )
Drug Name ERA-923
Company Wyeth
Indication
Breast cancer
Discontinued in Phase 2
Target(s)
Estrogen receptor beta (ESR2)
 Target Info 
Inhibitor
Estrogen receptor (ESR)
 Target Info 
Inhibitor