| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169714
Max Phase: Preclinical
Molecular Formula: C10H12N2O2S
Molecular Weight: 224.28
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)CSC(N)=O)c1
Standard InChI: InChI=1S/C10H12N2O2S/c1-7-3-2-4-8(5-7)12-9(13)6-15-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
Standard InChI Key: VGANTMJTUBRJGJ-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 224.28 | Molecular Weight (Monoisotopic): 224.0619 | AlogP: 1.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -1.99 |
References
| 1. Yahiaoui S, Voos K, Haupenthal J, Wichelhaus TA, Frank D, Weizel L, Rotter M, Brunst S, Kramer JS, Proschak E, Ducho C, Hirsch AKH.. (2021) N-Aryl mercaptoacetamides as potential multi-target inhibitors of metallo-β-lactamases (MBLs) and the virulence factor LasB from Pseudomonas aeruginosa., 12 (10.0): [PMID:34778771] [10.1039/D1MD00187F] |
Source
Source(1):