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ID: ALA3621955
Max Phase: Preclinical
Molecular Formula: C18H16N4O2S
Molecular Weight: 352.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C18H16N4O2S/c1-12-17(21-15-10-6-5-9-14(15)19-12)25-11-16(23)22-18(24)20-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,20,22,23,24)
Standard InChI Key: HDMAOPPDDJHKAZ-UHFFFAOYSA-N
Associated Targets(Human)
NEDD4 Tchem E3 ubiquitin-protein ligase NEDD4 (2 Activities)
Liver microsome (8277 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
rep Replicase polyprotein 1ab (11336 Activities)
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SARS-CoV-2 (38078 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 352.42 | Molecular Weight (Monoisotopic): 352.0994 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 1.75 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.86 |
References
| 1. Rognan D. (2015) Rational design of proteinprotein interaction inhibitors, 6 (1): [10.1039/C4MD00328D] |
| 2. Loughran HM, Han Z, Wrobel JE, Decker SE, Ruthel G, Freedman BD, Harty RN, Reitz AB.. (2016) Quinoxaline-based inhibitors of Ebola and Marburg VP40 egress., 26 (15): [PMID:27377328] [10.1016/j.bmcl.2016.06.053] |
| 3. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani. (2020) Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen, [10.6019/CHEMBL4495564] |
| 4. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen. (2020) Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort, [10.6019/CHEMBL4495565] |
Source
Source(2):