ID: ALA4217629

Max Phase: Preclinical

Molecular Formula: C8H9BN6O5S

Molecular Weight: 312.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCB(O)O)S(=O)(=O)c1ccnc(-c2nnn[nH]2)c1

Standard InChI:  InChI=1S/C8H9BN6O5S/c16-8(11-4-9(17)18)21(19,20)5-1-2-10-6(3-5)7-12-14-15-13-7/h1-3,17-18H,4H2,(H,11,16)(H,12,13,14,15)

Standard InChI Key:  ALJNKILBJVRYAA-UHFFFAOYSA-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: 312.08

Molecular Weight (Monoisotopic): 312.0448

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. González-Bello C..  (2017)  Antibiotic adjuvants - A strategy to unlock bacterial resistance to antibiotics.,  27  (18): [PMID:28827113] [10.1016/j.bmcl.2017.08.027]

2. González-Bello C, Rodríguez D, Pernas M, Rodríguez Á, Colchón E..  (2020)  β-Lactamase Inhibitors To Restore the Efficacy of Antibiotics against Superbugs.,  63  (5): [PMID:31663735] [10.1021/acs.jmedchem.9b01279]

Source

Source(1):

• Scientific Literature