| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281403
Max Phase: Preclinical
Molecular Formula: C17H18O6
Molecular Weight: 318.33
Associated Items:
Representations
Canonical SMILES: COC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12
Standard InChI: InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3
Standard InChI Key: UHENVVIVPZCJOA-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
Molecule Features
| Natural Product: Yes | 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: 318.33 | Molecular Weight (Monoisotopic): 318.1103 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 1.58 |
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):