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ID: ALA3186202
Max Phase: Preclinical
Molecular Formula: C24H30O3
Molecular Weight: 366.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1
Standard InChI: InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3
Standard InChI Key: METQSPRSQINEEU-UHFFFAOYSA-N
Associated Targets(non-human)
Replicase polyprotein 1ab 11336 Activities
SARS-CoV-2 38078 Activities
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Steroid 5-alpha reductase C-terminal domain-containing protein 27 Activities
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Acetyl esterase (Acetylxylosidase) 29 Activities
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Nitroreductase-like protein 28 Activities
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Endoglucanase E (EGE) 23 Activities
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Acylhydrolase 43 Activities
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Nitroreductase 20 Activities
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NADH dehydrogenase/NAD(P)H nitroreductase 28 Activities
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Xylanase 26 Activities
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General stress protein 25 Activities
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3-oxo-5-alpha-steroid 4-dehydrogenase 21 Activities
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Regulatory protein 20 Activities
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Acyltransferase 21 Activities
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Lipase 27 Activities
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Lipoprotein 21 Activities
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Sialic acid-specific acetylesterase 26 Activities
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Lipolytic enzyme, G-D-S-L family 21 Activities
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Sialic acid-specific 9-O-acetylesterase 25 Activities
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Lipolytic enzyme, G-D-S-L family 38 Activities
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GDSL-like protein 26 Activities
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GDSL-like protein 33 Activities
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Diguanylate cyclase 30 Activities
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Pyridine nucleotide-disulfide oxidoreductase 20 Activities
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Flavodoxin 22 Activities
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Nitroreductase domain-containing protein 30 Activities
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SGNH hydrolase-type esterase domain-containing protein 31 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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Acyltransferase 3 domain-containing protein 20 Activities
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Esterase 27 Activities
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Nitroreductase domain-containing protein 33 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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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: 366.50 | Molecular Weight (Monoisotopic): 366.2195 | AlogP: 4.31 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: 2.50 |
References
| 1. 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] |
| 2. 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] |
| 3. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(2):