| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575612
Max Phase: Preclinical
Molecular Formula: C20H22N4
Molecular Weight: 318.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CNCCNCc2ccc(-c3ccccn3)cc2)nc1
Standard InChI: InChI=1S/C20H22N4/c1-3-11-23-19(5-1)16-22-14-13-21-15-17-7-9-18(10-8-17)20-6-2-4-12-24-20/h1-12,21-22H,13-16H2
Standard InChI Key: OFEOELVOHHUKGK-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 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: 318.42 | Molecular Weight (Monoisotopic): 318.1844 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 2.57 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.32 |
References
| 1. (2018) Compositions and methods for treating respiratory injury or disease, |
Source
Source(1):