| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096976
Max Phase: Preclinical
Molecular Formula: C16H16O3S
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2ccc(C(=O)O)c(CS)c2)c1
Standard InChI: InChI=1S/C16H16O3S/c1-2-19-14-5-3-4-11(9-14)12-6-7-15(16(17)18)13(8-12)10-20/h3-9,20H,2,10H2,1H3,(H,17,18)
Standard InChI Key: BPPKBWVZXVAHID-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: 288.37 | Molecular Weight (Monoisotopic): 288.0820 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.53 |
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):