| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981447
Max Phase: Preclinical
Molecular Formula: C23H27FN4O2
Molecular Weight: 410.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CCOCC3)c2n1
Standard InChI: InChI=1S/C23H27FN4O2/c1-16-14-17(2)28-23(25-16)20(15-21(29)27-10-12-30-13-11-27)22(26-28)19-7-5-18(6-8-19)4-3-9-24/h5-8,14H,3-4,9-13,15H2,1-2H3
Standard InChI Key: VDHAEKJKTHHMFB-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: 410.49 | Molecular Weight (Monoisotopic): 410.2118 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.73 | 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: 1.40 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.65 |
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):