| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA165169
Max Phase: Preclinical
Molecular Formula: C20H29NO2S
Molecular Weight: 347.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1noc(CC)c1CCCCCCOc1ccc(SC)cc1
Standard InChI: InChI=1S/C20H29NO2S/c1-4-19-18(20(5-2)23-21-19)10-8-6-7-9-15-22-16-11-13-17(24-3)14-12-16/h11-14H,4-10,15H2,1-3H3
Standard InChI Key: HYVJRPJSEKQVNM-UHFFFAOYSA-N
Associated Targets(non-human)
Poliovirus 2 222 Activities
rhinovirus A2 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 347.52 | Molecular Weight (Monoisotopic): 347.1919 | AlogP: 5.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.55 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: -0.83 |
References
| 1. Diana GD, McKinlay MA, Brisson CJ, Zalay ES, Miralles JV, Salvador UJ.. (1985) Isoxazoles with antipicornavirus activity., 28 (6): [PMID:2989517] [10.1021/jm00383a010] |
Source
Source(1):