ID: ALA4633785
Chembl Id: CHEMBL4633785
PubChem CID: 140830474
Max Phase: Phase
Molecular Formula: C10H8BFO4
Molecular Weight: 221.98
Molecule Type: Small molecule
Associated Items:
Synonyms: Qpx7728 | Xeruborbactam | QPX-7728
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
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| 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 Unpublished dataset, |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(2):
