| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4635838
Max Phase: Preclinical
Molecular Formula: C11H9F2NO2S
Molecular Weight: 257.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(CS)C(=O)N1c1ccc(F)c(F)c1
Standard InChI: InChI=1S/C11H9F2NO2S/c12-8-2-1-7(4-9(8)13)14-10(15)3-6(5-17)11(14)16/h1-2,4,6,17H,3,5H2
Standard InChI Key: QZKLZVAHAMECQA-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hathewaya histolytica 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 257.26 | Molecular Weight (Monoisotopic): 257.0322 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -1.41 |
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):