| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514167
Max Phase: Preclinical
Molecular Formula: C17H16N4O
Molecular Weight: 292.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1
Standard InChI: InChI=1S/C17H16N4O/c1-12-8-17(21-19-11-13-4-3-7-18-10-13)15-9-14(22-2)5-6-16(15)20-12/h3-11H,1-2H3,(H,20,21)/b19-11+
Standard InChI Key: ZXVHYKHTAQEISS-YBFXNURJSA-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: 292.34 | Molecular Weight (Monoisotopic): 292.1324 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.42 | CX LogP: 2.71 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.60 |
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):