QPX7831   Click here for help

GtoPdb Ligand ID: 13241

Compound class: Synthetic organic
Comment: QPX7831 is an orally bioavailable prodrug of xeruborbactam [1].
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 82.06
Molecular weight 322.09
XLogP 1.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES CC(C)C(=O)OCOC(=O)C1=C2C(=CC=C1F)[C@@]3([H])C[C@@]3([H])B(O)O2
Isomeric SMILES [H][C@]12C[C@@]1([H])B(O)OC3=C2C=CC(=C3C(=O)OCOC(C(C)C)=O)F
InChI InChI=1S/C15H16BFO6/c1-7(2)14(18)21-6-22-15(19)12-11(17)4-3-8-9-5-10(9)16(20)23-13(8)12/h3-4,7,9-10,20H,5-6H2,1-2H3/t9-,10-/m1/s1
InChI Key FCXHIXHOQJYLTG-NXEZZACHSA-N
No information available.
Summary of Clinical Use Click here for help
Qpex Biopharma are developing an orally administered combination of QPX7831 + β-lactam antibacterial (proposed trademark ORAvance™) as a treatment for infections caused by carbapenem-resistant and Extended Spectrum Beta-Lactamase (ESBL)-producing Enterobacterales.
QPX7831 has completed a Phase 1 trial (NCT04578873) to assess safety, tolerability, and pharmacokinetics in healthy participants. Further Phase 1 studies (not yet recruiting, March 2024) will evaluate a combination of QPX7831 and ceftibuten in healthy participants and those with renal impairment (NCT06079775 and NCT06157242).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT06079775 P1, DDI & MAD PK and Safety Study of Xeruborbactam Oral Prodrug in Combo With Ceftibuten in Healthy Participants Phase 1 Interventional Qpex Biopharma, Inc.
NCT06157242 PK & Safety Study of Xeruborbactam Oral Prodrug Combined With Ceftibuten in Participants With Renal Impairment Phase 1 Interventional Qpex Biopharma, Inc.
NCT04578873 Phase 1 Oral QPX7831 SAD and MAD in Healthy Adults Phase 1 Interventional Qpex Biopharma, Inc.