| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278306
Max Phase: Preclinical
Molecular Formula: C16H12O2S
Molecular Weight: 268.34
Associated Items:
Representations
Canonical SMILES: CSc1ccc(-c2cc3ccccc3oc2=O)cc1
Standard InChI: InChI=1S/C16H12O2S/c1-19-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-16(14)17/h2-10H,1H3
Standard InChI Key: BKHZPXNOUNYGBW-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus 3636 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: 268.34 | Molecular Weight (Monoisotopic): 268.0558 | AlogP: 4.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.21 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.65 |
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):