| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5081176
Max Phase: Preclinical
Molecular Formula: C13H10O4
Molecular Weight: 230.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)C(C(C)=O)=CC2=O
Standard InChI: InChI=1S/C13H10O4/c1-7(14)9-6-10(15)8-4-3-5-11(17-2)12(8)13(9)16/h3-6H,1-2H3
Standard InChI Key: QASXCIRROULNNX-UHFFFAOYSA-N
Associated Targets(Human)
HFF-1 186 Activities
Associated Targets(non-human)
SARS-CoV-2 38078 Activities
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Vero C1008 1716 Activities
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Mus musculus 284745 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 |
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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: 230.22 | Molecular Weight (Monoisotopic): 230.0579 | AlogP: 1.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 1.06 |
References
| 1. Cui J, Jia J.. (2021) Discovery of juglone and its derivatives as potent SARS-CoV-2 main proteinase inhibitors., 225 [PMID:34438124] [10.1016/j.ejmech.2021.113789] |
Source
Source(1):