| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282701
Max Phase: Preclinical
Molecular Formula: C19H19ClIN3O
Molecular Weight: 467.74
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Cc1c(-c2ccc([123I])cc2)nc2ccc(Cl)cn12
Standard InChI: InChI=1S/C19H19ClIN3O/c1-3-23(4-2)18(25)11-16-19(13-5-8-15(21)9-6-13)22-17-10-7-14(20)12-24(16)17/h5-10,12H,3-4,11H2,1-2H3/i21-4
Standard InChI Key: WQISPHJSIWLWMR-PIRNEEEYSA-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: 467.74 | Molecular Weight (Monoisotopic): 467.0261 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -2.25 |
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):