| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275613
Max Phase: Preclinical
Molecular Formula: C26H22N2O2
Molecular Weight: 394.47
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1CCOc1ccccc1-2
Standard InChI: InChI=1S/C26H22N2O2/c1-28(17-18-9-3-2-4-10-18)26(29)25-21-15-16-30-23-14-8-6-12-20(23)24(21)19-11-5-7-13-22(19)27-25/h2-14H,15-17H2,1H3
Standard InChI Key: UAYSXPKZZHOICJ-UHFFFAOYSA-N
Associated Targets(non-human)
Peripheral-type benzodiazepine receptor 1942 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.47 | Molecular Weight (Monoisotopic): 394.1681 | AlogP: 5.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.71 |
References
| 1. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A.. (2021) Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria., 64 (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379] |
Source
Source(1):