| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538465
Max Phase: Preclinical
Molecular Formula: C24H21N3O
Molecular Weight: 367.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(-c3ccccc3)cc(N/N=C/Cc3ccccc3)c2c1
Standard InChI: InChI=1S/C24H21N3O/c1-28-20-12-13-22-21(16-20)24(17-23(26-22)19-10-6-3-7-11-19)27-25-15-14-18-8-4-2-5-9-18/h2-13,15-17H,14H2,1H3,(H,26,27)/b25-15+
Standard InChI Key: DIUZIOROTORYAL-MFKUBSTISA-N
Associated Targets(Human)
Quinone reductase 2 885 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: 367.45 | Molecular Weight (Monoisotopic): 367.1685 | AlogP: 5.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 5.60 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.73 |
References
| 1. Hussein B, Ikhmais B, Kadirvel M, Magwaza RN, Halbert G, Bryce RA, Stratford IJ, Freeman S.. (2019) Discovery of potent 4-aminoquinoline hydrazone inhibitors of NRH:quinoneoxidoreductase-2 (NQO2)., 182 [PMID:31514018] [10.1016/j.ejmech.2019.111649] |
Source
Source(1):