| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444271
Max Phase: Preclinical
Molecular Formula: C28H30N4
Molecular Weight: 422.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(CNCCCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1
Standard InChI: InChI=1S/C28H30N4/c1-3-19-31-27(7-1)25-13-9-23(10-14-25)21-29-17-5-6-18-30-22-24-11-15-26(16-12-24)28-8-2-4-20-32-28/h1-4,7-16,19-20,29-30H,5-6,17-18,21-22H2
Standard InChI Key: PGMDUYZPXLJWCA-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: 422.58 | Molecular Weight (Monoisotopic): 422.2470 | AlogP: 5.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 49.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 5.10 | CX LogD: 0.95 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.66 |
References
| 1. (2018) Compositions and methods for treating respiratory injury or disease, |
Source
Source(1):