HU-308   Click here for help

GtoPdb Ligand ID: 746

Synonyms: HU308 | LS-193061
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 38.69
Molecular weight 414.31
XLogP 8.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC(c1cc(OC)c(c(c1)OC)C1C=C(CO)C2CC1C2(C)C)(C)C
Isomeric SMILES CCCCCCC(c1cc(OC)c(c(c1)OC)[C@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C)(C)C
InChI InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1
InChI Key CFMRIVODIXTERW-FDFHNCONSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CB2 receptor Hs Agonist Full agonist 7.6 pKi - 1
pKi 7.6 (Ki 2.51x10-8 M) [1]
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
glycine receptor α3 subunit Hs Antagonist Antagonist 7.0 pIC50 -
pIC50 7.0 (IC50 9.7x10-8 M)
Glycine Receptor (All subtypes) N/A Subunit-specific Inhibition 6.0 – 7.0 pIC50 < 1x10-6 2
pIC50 6.0 – 7.0 Conc range: < 1x10-6 M α3>α2>α1 [2]
glycine receptor α2 subunit Hs Antagonist Antagonist 6.0 pIC50 -
pIC50 6.0 (IC50 1.1x10-6 M)
glycine receptor α1 subunit Hs Antagonist Antagonist - - -
weak inhibition