| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539028
Max Phase: Preclinical
Molecular Formula: C14H15ClN2O
Molecular Weight: 262.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1Cl
Standard InChI: InChI=1S/C14H15ClN2O/c1-14(2,3)17(18)9-11-8-10-6-4-5-7-12(10)16-13(11)15/h4-9H,1-3H3/b17-9-
Standard InChI Key: NJTKTTQNGJGQFY-MFOYZWKCSA-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: 262.74 | Molecular Weight (Monoisotopic): 262.0873 | AlogP: 3.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.96 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.58 | CX Basic pKa: 1.35 | CX LogP: 1.19 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.26 | Np Likeness Score: -0.87 |
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):