| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271554
Max Phase: Preclinical
Molecular Formula: C21H20O4
Molecular Weight: 336.39
Associated Items:
Representations
Canonical SMILES: CC(=O)CC(c1ccccc1)c1c(O)c2ccc(C)c(C)c2oc1=O
Standard InChI: InChI=1S/C21H20O4/c1-12-9-10-16-19(23)18(21(24)25-20(16)14(12)3)17(11-13(2)22)15-7-5-4-6-8-15/h4-10,17,23H,11H2,1-3H3
Standard InChI Key: GRNWABPJIBXECJ-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 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: 336.39 | Molecular Weight (Monoisotopic): 336.1362 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.79 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 0.24 |
References
| 1. Hassan MZ, Osman H, Ali MA, Ahsan MJ.. (2016) Therapeutic potential of coumarins as antiviral agents., 123 [PMID:27484512] [10.1016/j.ejmech.2016.07.056] |
Source
Source(1):