| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1090329
Max Phase: Preclinical
Molecular Formula: C9H12N2O4S
Molecular Weight: 244.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)O)S(=O)(=O)c1ccc(N)cc1
Standard InChI: InChI=1S/C9H12N2O4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6,10H2,1H3,(H,12,13)
Standard InChI Key: JBLJNNRFCFQSJN-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: 244.27 | Molecular Weight (Monoisotopic): 244.0518 | AlogP: -0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 2.05 | CX LogP: -0.72 | CX LogD: -3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -1.40 |
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):