| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162218
Max Phase: Preclinical
Molecular Formula: C22H31NO5
Molecular Weight: 389.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)OC
Standard InChI: InChI=1S/C22H31NO5/c1-5-19-17(20(6-2)28-23-19)11-9-7-8-10-14-27-21-13-12-16(25-3)15-18(21)22(24)26-4/h12-13,15H,5-11,14H2,1-4H3
Standard InChI Key: JCEXBKPJQCGGJI-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: 389.49 | Molecular Weight (Monoisotopic): 389.2202 | AlogP: 4.78 | #Rotatable Bonds: 12 |
| Polar Surface Area: 70.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.55 | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -0.51 |
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):