BAZEDOXIFENE

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Search structure


Synonyms	Bazedoxifene
Status
Molecule Category	Free-form
ATC	G03XC02
UNII	Q16TT9C5BK
EPA CompTox	DTXSID70173593


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UCJGJABZCDBEDK-UHFFFAOYSA-N
Smiles	Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
InChI	InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H34N2O3
Molecular Weight	470.61
AlogP	6.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	57.86
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity	Reference
In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha	Homo sapiens	23.0 nM
In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human estrogen receptor 2	Homo sapiens	85.0 nM
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol	Homo sapiens	3.7 nM
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay	Homo sapiens	0.6 nM
Inhibition of binding to recombinant human ERbeta by scintillation proximity assay	Homo sapiens	3.8 nM
Antiproliferative activity against human breast cancer MCF7 cell line in presence of 0.003 nM estradiol	Homo sapiens	0.4 nM
Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.	Homo sapiens	50.0 nM

Related Entries

Cross References

Resources	Reference
ChEBI	135947
ChEMBL	CHEMBL46740
DrugBank	DB06401
DrugCentral	4334
FDA SRS	Q16TT9C5BK
Guide to Pharmacology	7355
PDB	29S
PubChem	154257
SureChEMBL	SCHEMBL41935
ZINC	ZINC000001895505

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).