| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960249
Max Phase: Preclinical
Molecular Formula: C26H28FN5O
Molecular Weight: 445.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccn3)c2n1
Standard InChI: InChI=1S/C26H28FN5O/c1-18-15-19(2)32-26(29-18)23(16-24(33)31(3)17-22-8-4-5-14-28-22)25(30-32)21-11-9-20(10-12-21)7-6-13-27/h4-5,8-12,14-15H,6-7,13,16-17H2,1-3H3
Standard InChI Key: ALZDRGBPBLHXMV-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: Small molecule | 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: 445.54 | Molecular Weight (Monoisotopic): 445.2278 | AlogP: 4.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.39 | 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: 4.14 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.91 |
References
| 1. Cacheux F, Médran-Navarrete V, Dollé F, Marguet F, Puech F, Damont A.. (2017) Synthesis and in vitro characterization of novel fluorinated derivatives of the translocator protein 18 kDa ligand CfO-DPA-714., 125 [PMID:27688189] [10.1016/j.ejmech.2016.09.025] |
Source
Source(1):