toremifene   Click here for help

GtoPdb Ligand ID: 4325

Synonyms: Fareston® | Farestone® | FC-1157a
Approved drug PDB Ligand
toremifene is an approved drug (EMA (1996), FDA (1997))
Compound class: Synthetic organic
Comment: Toremifene is an orally active, selective estrogen receptor modulator (SERM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 12.47
Molecular weight 405.19
XLogP 6.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES ClCCC(=C(c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1
Isomeric SMILES ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
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-
InChI Key XFCLJVABOIYOMF-QPLCGJKRSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (1996), FDA (1997))
IUPAC Name Click here for help
2-[4-[(Z)-4-chloro-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
International Nonproprietary Names Click here for help
INN number INN
5698 toremifene
Synonyms Click here for help
Fareston® | Farestone® | FC-1157a
Database Links Click here for help
CAS Registry No. 89778-26-7 (source: Scifinder)
ChEBI CHEBI:9635
ChEMBL Ligand CHEMBL1655
DrugBank Ligand DB00539
DrugCentral Ligand 2709
GtoPdb PubChem SID 178101142
PubChem CID 3005573
RCSB PDB Ligand T0R
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Wikipedia Toremifene