| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790427
Max Phase: Preclinical
Molecular Formula: C23H23N3O3
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(C)C(=O)c1cc2cc(NC(C)=O)ccc2n1Cc1ccc(OC)cc1
Standard InChI: InChI=1S/C23H23N3O3/c1-5-12-25(3)23(28)22-14-18-13-19(24-16(2)27)8-11-21(18)26(22)15-17-6-9-20(29-4)10-7-17/h1,6-11,13-14H,12,15H2,2-4H3,(H,24,27)
Standard InChI Key: KRPGWCHZBIGSMM-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: 389.46 | Molecular Weight (Monoisotopic): 389.1739 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.56 |
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):