| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531099
Max Phase: Preclinical
Molecular Formula: C22H24N6
Molecular Weight: 372.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cnn(-c2ccc(CNCCNCc3ccc(-n4cccn4)cc3)cc2)c1
Standard InChI: InChI=1S/C22H24N6/c1-11-25-27(15-1)21-7-3-19(4-8-21)17-23-13-14-24-18-20-5-9-22(10-6-20)28-16-2-12-26-28/h1-12,15-16,23-24H,13-14,17-18H2
Standard InChI Key: GXRDIIPKXIJIRO-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: 372.48 | Molecular Weight (Monoisotopic): 372.2062 | AlogP: 2.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.70 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.92 | CX LogP: 3.06 | CX LogD: 1.52 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.33 |
References
| 1. (2018) Compositions and methods for treating respiratory injury or disease, |
Source
Source(1):