| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443539
Max Phase: Preclinical
Molecular Formula: C24H21N3O
Molecular Weight: 367.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3)ccc12
Standard InChI: InChI=1S/C24H21N3O/c25-15-16-26-24(28)21-7-4-8-23-20(21)13-14-22(27-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-14H,15-16,25H2,(H,26,28)
Standard InChI Key: BBOLDCISBOVEGM-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: 367.45 | Molecular Weight (Monoisotopic): 367.1685 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 4.09 | CX LogD: 2.34 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.98 |
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):