| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642932
Max Phase: Preclinical
Molecular Formula: C11H11NO3S
Molecular Weight: 237.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1C(=O)CC(S)C1=O
Standard InChI: InChI=1S/C11H11NO3S/c1-15-8-5-3-2-4-7(8)12-10(13)6-9(16)11(12)14/h2-5,9,16H,6H2,1H3
Standard InChI Key: NXOPDGRCIKHJDT-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 237.28 | Molecular Weight (Monoisotopic): 237.0460 | AlogP: 1.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -0.59 |
References
| 1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH.. (2020) N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases., 63 (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584] |
Source
Source(1):