(-)-(S)-BayK8644   Click here for help

GtoPdb Ligand ID: 4065

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 81.47
Molecular weight 356.1
XLogP 5.09
No. Lipinski's rules broken 1
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Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
Isomeric SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Cav1.1 Hs Activator - ~7.8 pEC50 -
pEC50 ~7.8 (EC50 ~1.73x10-8 M)
Cav1.2 Hs Activator - ~7.8 pEC50 -
pEC50 ~7.8 (EC50 ~1.73x10-8 M)
Cav1.3 Hs Activator - ~7.8 pEC50 -
pEC50 ~7.8 (EC50 ~1.73x10-8 M)
Cav1.4 Hs Activator - ~7.8 pEC50 -
pEC50 ~7.8 (EC50 ~1.73x10-8 M)