| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088806
Max Phase: Preclinical
Molecular Formula: C10H9Cl2NO4S
Molecular Weight: 310.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C10H9Cl2NO4S/c11-6-3-7(12)5-8(4-6)18(16,17)13-2-1-9(13)10(14)15/h3-5,9H,1-2H2,(H,14,15)
Standard InChI Key: NKUVDGPPLADUEB-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase 396 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.16 | Molecular Weight (Monoisotopic): 308.9629 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.71 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: -1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -1.33 |
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] |
Source
Source(1):