MEL57A   Click here for help

GtoPdb Ligand ID: 6260

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 17
Topological polar surface area 99.24
Molecular weight 737.37
XLogP 5.24
No. Lipinski's rules broken 2
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Canonical SMILES COc1cc(ccc1OC)C(CN(CC=CCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)CC=CCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C
Isomeric SMILES COc1cc(ccc1OC)[C@H](CN(C/C=C\CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C/C=C\CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC)C
InChI InChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCN1 Mm Channel blocker - 6.5 pEC50 - 1
pEC50 6.5 (EC50 3.2x10-7 M) [1]
Voltage: -80.0 mV
HCN2 Mm Channel blocker - 4.9 pEC50 - 1
pEC50 4.9 (EC50 1.256x10-5 M) [1]
HCN4 Hs Channel blocker - 4.1 pEC50 - 1
pEC50 4.1 (EC50 7.526x10-5 M) [1]