| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785399
Max Phase: Preclinical
Molecular Formula: C19H22N4O2
Molecular Weight: 338.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccc(OC)nc1
Standard InChI: InChI=1S/C19H22N4O2/c1-4-22(5-2)19(24)18-21-15-8-6-7-9-16(15)23(18)13-14-10-11-17(25-3)20-12-14/h6-12H,4-5,13H2,1-3H3
Standard InChI Key: XODVAYMQKQGNSK-UHFFFAOYSA-N
Associated Targets(Human)
Translocator protein 484 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: 338.41 | Molecular Weight (Monoisotopic): 338.1743 | AlogP: 2.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.82 |
References
| 1. Vo, Sophie V., Banister, Samuel D., Freelander, Isaac, Werry, Eryn L., Reekie, Tristan A., Ittner, Lars M., Kassiou, Michael. (2020) Reversing binding sensitivity to A147T translocator protein, 11 (4): [PMID:33479652] [10.1039/c9md00580c] |
Source
Source(1):