| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645866
Max Phase: Preclinical
Molecular Formula: C11H7ClF3NO3S
Molecular Weight: 325.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(S)C(=O)N1c1ccc(OC(F)(F)F)c(Cl)c1
Standard InChI: InChI=1S/C11H7ClF3NO3S/c12-6-3-5(1-2-7(6)19-11(13,14)15)16-9(17)4-8(20)10(16)18/h1-3,8,20H,4H2
Standard InChI Key: VVCFGVPASMAVOL-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: 325.69 | Molecular Weight (Monoisotopic): 324.9787 | AlogP: 2.80 | #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: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.36 |
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):