| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4640494
Max Phase: Preclinical
Molecular Formula: C10H11NO2S
Molecular Weight: 209.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)CS)cc1
Standard InChI: InChI=1S/C10H11NO2S/c1-7(12)8-2-4-9(5-3-8)11-10(13)6-14/h2-5,14H,6H2,1H3,(H,11,13)
Standard InChI Key: WBJOQROPHCHERE-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
HEK293 82097 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Collagenase ColH 30 Activities
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Pseudolysin 353 Activities
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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: 209.27 | Molecular Weight (Monoisotopic): 209.0510 | AlogP: 1.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.59 | Np Likeness Score: -1.27 |
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] |
| 2. Alhayek A, Abdelsamie AS, Schönauer E, Camberlein V, Hutterer E, Posselt G, Serwanja J, Blöchl C, Huber CG, Haupenthal J, Brandstetter H, Wessler S, Hirsch AKH.. (2022) Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases., 65 (19.0): [PMID:36154055] [10.1021/acs.jmedchem.2c00785] |
| 3. 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):