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ID: ALA4440177
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O2
Molecular Weight: 292.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(Cl)c(/C=[N+](\[O-])C(C)(C)C)cc2c1
Standard InChI: InChI=1S/C15H17ClN2O2/c1-15(2,3)18(19)9-11-7-10-8-12(20-4)5-6-13(10)17-14(11)16/h5-9H,1-4H3/b18-9-
Standard InChI Key: CPBOMTXJVFTNFP-NVMNQCDNSA-N
Associated Targets(non-human)
Lipoxygenase (149 Activities)
Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 292.77 | Molecular Weight (Monoisotopic): 292.0979 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| 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: 1.40 | CX LogP: 0.98 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.28 | Np Likeness Score: -0.80 |
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):