| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463549
Max Phase: Preclinical
Molecular Formula: C18H16N4O3
Molecular Weight: 336.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C18H16N4O3/c19-8-9-20-18(23)15-11-14(22(24)25)10-13-6-7-16(21-17(13)15)12-4-2-1-3-5-12/h1-7,10-11H,8-9,19H2,(H,20,23)
Standard InChI Key: JAKQLWXRJSJHHS-UHFFFAOYSA-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: 336.35 | Molecular Weight (Monoisotopic): 336.1222 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.15 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 9.16 | CX LogP: 2.38 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.43 |
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):