| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1289130
Max Phase: Preclinical
Molecular Formula: C16H20F3N3S
Molecular Weight: 343.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNc1ccnc2cc(SC(F)(F)F)ccc12
Standard InChI: InChI=1S/C16H20F3N3S/c1-3-22(4-2)10-9-21-14-7-8-20-15-11-12(5-6-13(14)15)23-16(17,18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)
Standard InChI Key: HWEFXFFZPSFMMG-UHFFFAOYSA-N
Associated Targets(non-human)
Major prion protein 73 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: 343.42 | Molecular Weight (Monoisotopic): 343.1330 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 4.30 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.68 |
References
| 1. Macedo B, Kaschula CH, Hunter R, Chaves JA, van der Merwe JD, Silva JL, Egan TJ, Cordeiro Y.. (2010) Synthesis and anti-prion activity evaluation of aminoquinoline analogues., 45 (11): [PMID:20797807] [10.1016/j.ejmech.2010.07.054] |
Source
Source(1):