| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979767
Max Phase: Preclinical
Molecular Formula: C25H33FN4O
Molecular Weight: 424.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)Cc1c(-c2ccc(CCCF)cc2)nn2c(C)cc(C)nc12
Standard InChI: InChI=1S/C25H33FN4O/c1-5-14-29(15-6-2)23(31)17-22-24(21-11-9-20(10-12-21)8-7-13-26)28-30-19(4)16-18(3)27-25(22)30/h9-12,16H,5-8,13-15,17H2,1-4H3
Standard InChI Key: XCBVVJWUAVADQL-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: 424.56 | Molecular Weight (Monoisotopic): 424.2638 | AlogP: 5.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.57 |
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):