| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1631119
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ncnc2ccccc12)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C20H19N3O2/c24-19(23-18-11-5-7-14-6-1-2-8-15(14)18)12-25-20-16-9-3-4-10-17(16)21-13-22-20/h1-4,6,8-10,13,18H,5,7,11-12H2,(H,23,24)
Standard InChI Key: VJZDMOZEMOCDTQ-UHFFFAOYSA-N
Associated Targets(non-human)
Prion protein 315 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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 2.76 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -1.23 |
References
| 1. Hosokawa-Muto J, Kamatari YO, Nakamura HK, Kuwata K.. (2009) Variety of antiprion compounds discovered through an in silico screen based on cellular-form prion protein structure: Correlation between antiprion activity and binding affinity., 53 (2): [PMID:19015328] [10.1128/aac.01112-08] |
Source
Source(1):