PRU-10   Click here for help

GtoPdb Ligand ID: 11861

Compound class: Synthetic organic
Comment: PRU-10 is a structural analogue of estradiol 3-methyl ether. Like its parent it has inhibitory action at the cation channel TRMPL1 [1].
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 1
Rotatable bonds 1
Topological polar surface area 20.23
Molecular weight 282.2
XLogP 5.58
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Isomeric SMILES [C@@H]12CC[C@H](O)[C@@]1(C)CC[C@@H]1c3c(CC[C@@H]21)cc(C=C)cc3
InChI InChI=1S/C20H26O/c1-3-13-4-6-15-14(12-13)5-7-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h3-4,6,12,16-19,21H,1,5,7-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChI Key YVQVEUUGNXBURX-SLHNCBLASA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel