ID: ALA4633785

Max Phase: Phase

Molecular Formula: C10H8BFO4

Molecular Weight: 221.98

Molecule Type: Small molecule

Representations

Synonyms (3): Qpx7728 | Xeruborbactam | QPX-7728
Synonyms from Alternative Forms(3):

Canonical SMILES:  O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21

Standard InChI:  InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1

Standard InChI Key:  KOHUFVUIYUCFNG-PHDIDXHHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 221.98

Molecular Weight (Monoisotopic): 222.0500

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Hecker SJ, Reddy KR, Lomovskaya O, Griffith DC, Rubio-Aparicio D, Nelson K, Tsivkovski R, Sun D, Sabet M, Tarazi Z, Parkinson J, Totrov M, Boyer SH, Glinka TW, Pemberton OA, Chen Y, Dudley MN..  (2020)  Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-β-lactamases.,  63  (14): [PMID:32150407] [10.1021/acs.jmedchem.9b01976]

2. Chen C, Oelschlaeger P, Wang D, Xu H, Wang Q, Wang C, Zhao A, Yang KW..  (2022)  Structure and Mechanism-Guided Design of Dual Serine/Metallo-Carbapenemase Inhibitors.,  65  (8.0): [PMID:35420040] [10.1021/acs.jmedchem.2c00213]

3. Reddy KR, Parkinson J, Sabet M, Tarazi Z, Boyer SH, Lomovskaya O, Griffith DC, Hecker SJ, Dudley MN..  (2021)  Selection of QPX7831, an Orally Bioavailable Prodrug of Boronic Acid β-Lactamase Inhibitor QPX7728.,  64  (23.0): [PMID:34817182] [10.1021/acs.jmedchem.1c01722]

4. Nagulapalli Venkata KC, Ellebrecht M, Tripathi SK..  (2021)  Efforts towards the inhibitor design for New Delhi metallo-beta-lactamase (NDM-1).,  225  [PMID:34391033] [10.1016/j.ejmech.2021.113747]

5. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates