ID: ALA4635000

Max Phase: Preclinical

Molecular Formula: C12H13BO5

Molecular Weight: 248.04

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1C(=O)O)OB(O)C1CCC21

Standard InChI:  InChI=1S/C12H13BO5/c1-17-9-5-3-7-6-2-4-8(6)13(16)18-11(7)10(9)12(14)15/h3,5-6,8,16H,2,4H2,1H3,(H,14,15)

Standard InChI Key:  IOFYOKMAYYLWMI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 248.04

Molecular Weight (Monoisotopic): 248.0856

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]

Source

Source(1):

• Scientific Literature