| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279989
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Associated Items:
Representations
Canonical SMILES: CCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CC2)C(=O)O1
Standard InChI: InChI=1S/C21H28O3/c1-3-12-21(13-4-2)14-17(22)19(20(23)24-21)18(16-10-11-16)15-8-6-5-7-9-15/h5-9,16,18,22H,3-4,10-14H2,1-2H3
Standard InChI Key: JAUAKYFVSJCXPJ-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: 328.45 | Molecular Weight (Monoisotopic): 328.2038 | AlogP: 5.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.04 | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 0.67 |
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):