enclomiphene   Click here for help

GtoPdb Ligand ID: 7619

Synonyms: Androxal® | enclomiphene citrate
PDB Ligand
Compound class: Synthetic organic
Comment: Enclomiphene is the trans isomer component in the racemate drug clomiphene and has also been assigned an INN in its own right.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 12.47
Molecular weight 405.19
XLogP 7.28
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCN(CCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1)CC
Isomeric SMILES CCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC
InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
Bioactivity Comments
DrugMatrix in vitro pharmacology assay data provides an IC50 value of 4.56nM for enclomiphene at the estrogen receptor alpha [1]. But as we have been unable to find any other publicly available affinity data for this drug at its proposed molecular target to substantiate this MMOA, we have not tagged a primary drug target.