| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456073
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O2
Molecular Weight: 326.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(Cl)c(/C=[N+](\[O-])Cc3ccccc3)cc2c1
Standard InChI: InChI=1S/C18H15ClN2O2/c1-23-16-7-8-17-14(10-16)9-15(18(19)20-17)12-21(22)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b21-12-
Standard InChI Key: YBEMTRXPJLJGFQ-MTJSOVHGSA-N
Associated Targets(non-human)
Lipoxygenase (149 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 326.78 | Molecular Weight (Monoisotopic): 326.0822 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.19 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.63 | CX Basic pKa: 1.36 | CX LogP: 1.69 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: -0.76 |
References
| 1. Chioua M, Martínez-Alonso E, Gonzalo-Gobernado R, Ayuso MI, Escobar-Peso A, Infantes L, Hadjipavlou-Litina D, Montoya JJ, Montaner J, Alcázar A, Marco-Contelles J.. (2019) New Quinolylnitrones for Stroke Therapy: Antioxidant and Neuroprotective ( Z)- N- tert-Butyl-1-(2-chloro-6-methoxyquinolin-3-yl)methanimine Oxide as a New Lead-Compound for Ischemic Stroke Treatment., 62 (4): [PMID:30715875] [10.1021/acs.jmedchem.8b01987] |
Source
Source(1):