| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798757
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(C)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(OC)nc1
Standard InChI: InChI=1S/C21H21N3O2/c1-5-10-23(3)21(25)19-12-17-11-15(2)6-8-18(17)24(19)14-16-7-9-20(26-4)22-13-16/h1,6-9,11-13H,10,14H2,2-4H3
Standard InChI Key: CSOZCXHRQQDTSD-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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 3.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.84 |
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):