| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274775
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C/C=C/C(=O)C/C=C/[C@H](O)CC(=O)O1
Standard InChI: InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3+/t9-,11+/m1/s1
Standard InChI Key: BKNQGBKAJUUPBQ-WLFRFXDNSA-N
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 1.14 | #Rotatable Bonds: 0 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.49 | Np Likeness Score: 2.82 |
References
| 1. Yi M, Lin S, Zhang B, Jin H, Ding L.. (2020) Antiviral potential of natural products from marine microbes., 207 [PMID:32937282] [10.1016/j.ejmech.2020.112790] |
Source
Source(1):