| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098147
Max Phase: Preclinical
Molecular Formula: C8H7BrO2S
Molecular Weight: 247.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Br)cc1CS
Standard InChI: InChI=1S/C8H7BrO2S/c9-6-1-2-7(8(10)11)5(3-6)4-12/h1-3,12H,4H2,(H,10,11)
Standard InChI Key: AVTDRLPAAAQEST-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase NDM-1 246 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: 247.11 | Molecular Weight (Monoisotopic): 245.9350 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: -0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.79 | Np Likeness Score: -0.54 |
References
| 1. Cain R, Brem J, Zollman D, McDonough MA, Johnson RM, Spencer J, Makena A, Abboud MI, Cahill S, Lee SY, McHugh PJ, Schofield CJ, Fishwick CWG.. (2018) In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-β-lactamase Inhibitors., 61 (3): [PMID:29271657] [10.1021/acs.jmedchem.7b01728] |
Source
Source(1):