| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3938340
Max Phase: Preclinical
Molecular Formula: C28H31FN4O
Molecular Weight: 458.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)CCc3ccccc3)c2n1
Standard InChI: InChI=1S/C28H31FN4O/c1-20-18-21(2)33-28(30-20)25(19-26(34)32(3)17-15-22-8-5-4-6-9-22)27(31-33)24-13-11-23(12-14-24)10-7-16-29/h4-6,8-9,11-14,18H,7,10,15-17,19H2,1-3H3
Standard InChI Key: MPJRLPIWQTUYKE-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: 458.58 | Molecular Weight (Monoisotopic): 458.2482 | AlogP: 5.16 | #Rotatable Bonds: 9 |
| 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: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.43 |
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):