ID: ALA5314366
Max Phase: Approved
First Approval: 2001
Molecular Formula: C34H44MgN6O9S2+2
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Synonyms (5): Esomeprazole (as magnesium) | Esomeprazole magnesium | Esomeprazole magnesium hydrate | Esomeprazole magnesium trihydrate | H199/18 MAGNESIUM TRIHYDRATE
Synonyms from Alternative Forms(5):
Canonical SMILES: COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.[Mg+2]
Standard InChI: InChI=1S/2C17H19N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3,(H,19,20);;3*1H2/q;;+2;;;/t2*24-;;;;/m00..../s1
Standard InChI Key: ARGAGMTUBUKMOG-OXLUMUBXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: Yes | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: Yes | Prodrug: Yes |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.42 | Molecular Weight (Monoisotopic): 345.1147 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: 4.77 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.69 |
| 1. Unpublished dataset, |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. Unpublished dataset, |
| 4. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1] |
| 5. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1] |
| 6. 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] |
| 7. 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] |
| 8. 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] |
| 9. 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] |
| 10. British National Formulary (72nd edition), |
| 11. European Medicines Agency, |
Source(6):
