[3H](-)devapamil   

GtoPdb Ligand ID: 2515

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 54.72
Molecular weight 424.27
XLogP 5.05
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COc1cccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
Isomeric SMILES COc1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26-/m0/s1
InChI Key VMVKIDPOEOLUFS-SANMLTNESA-N
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 Oc Gating inhibitor Antagonist 8.2 – 8.7 pKd - 1-2
pKd 8.2 – 8.7 [1-2]
Cav1.2 Rn Gating inhibitor Antagonist 8.2 – 8.4 pKd - 3-4
pKd 8.2 – 8.4 [3-4]