ID: ALA1089781

Max Phase: Preclinical

Molecular Formula: C9H8BCl2NO4S2

Molecular Weight: 340.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCB(O)O)c1cc2c(Cl)ccc(Cl)c2s1

Standard InChI:  InChI=1S/C9H8BCl2NO4S2/c11-6-1-2-7(12)9-5(6)3-8(18-9)19(16,17)13-4-10(14)15/h1-3,13-15H,4H2

Standard InChI Key:  ZRZPQNCNBISJFG-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: 340.02

Molecular Weight (Monoisotopic): 338.9365

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. Tan Q, Ogawa AM, Painter RE, Park YW, Young K, DiNinno FP..  (2010)  4,7-Dichloro benzothien-2-yl sulfonylaminomethyl boronic acid: first boronic acid-derived beta-lactamase inhibitor with class A, C, and D activity.,  20  (8): [PMID:20299220] [10.1016/j.bmcl.2010.02.065]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data