TOREMIFENE


Synonyms	Acapodene Chlortamoxifen Farestone GTX-006 J33.157K Toremifene Toremiphene
Status
Molecule Category	Free-form
ATC	L02BA02
UNII	7NFE54O27T
EPA CompTox	DTXSID3023689


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

Structure


InChI Key	XFCLJVABOIYOMF-QPLCGJKRSA-N
Smiles	CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H28ClNO
Molecular Weight	405.97
AlogP	6.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	29.0

Related Entries

Cross References

Resources	Reference
ChEBI	9635
ChEMBL	CHEMBL1655
DrugBank	DB00539
DrugCentral	2709
FDA SRS	7NFE54O27T
Human Metabolome Database	HMDB0014679
Guide to Pharmacology	4325
KEGG	C08166
PDB	T0R
PharmGKB	PA451731
PubChem	3005573
SureChEMBL	SCHEMBL7465
ZINC	ZINC000012404516

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).