ESTROPIPATE


Trade Names	ESTROPIPATE OGEN OGEN .625 OGEN 1.25 OGEN 2.5 OGEN 5 ORTHO-EST
Synonyms	Estrone sulfate piperazine salt Estropipate Harmogen NSC-758912 Ogen Ogen .625 Ogen 1.25 Ogen 2.5 Ogen 5 Ortho-est Piperazine estrone sulfate Piperazine estrone sulphate Sulestrex piperazine
Status
Molecule Category	Mixture
UNII	SVI38UY019
EPA CompTox	DTXSID3023005


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

Structure


InChI Key	HZEQBCVBILBTEP-ZFINNJDLSA-N
Smiles	C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI	InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H32N2O5S
Molecular Weight	436.57
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.67
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Estrogen receptor alpha agonist	AGONIST	FDA


Protein: Estrogen receptor alpha Description: Estrogen receptor Organism : Homo sapiens P03372 ENSG00000091831

Cross References

Resources	Reference
ChEBI	4873
ChEMBL	CHEMBL1200980
DrugBank	DB04574
FDA SRS	SVI38UY019
KEGG	C02538
PharmGKB	PA165958342
PubChem	5284555
SureChEMBL	SCHEMBL21577
ZINC	ZINC03876186

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).

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).