HQL-79   Click here for help

GtoPdb Ligand ID: 6662

Synonyms: HQL 79 | HQL79
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 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 66.93
Molecular weight 377.22
XLogP 4.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1
Isomeric SMILES c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1
InChI InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
InChI Key TZQGXAHOROZEKN-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
H-PGDS Hs Inhibitor Inhibition 5.3 – 5.5 pIC50 - 1
pIC50 5.3 – 5.5 [1]