| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA353125
Max Phase: Preclinical
Molecular Formula: C17H22N2O4
Molecular Weight: 318.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCCCCCCOc2ccc([N+](=O)[O-])cc2)on1
Standard InChI: InChI=1S/C17H22N2O4/c1-14-13-17(23-18-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)19(20)21/h8-11,13H,2-7,12H2,1H3
Standard InChI Key: SPOZTRQXTGVJRC-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: 318.37 | Molecular Weight (Monoisotopic): 318.1580 | AlogP: 4.46 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.65 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.24 |
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):