| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1631208
Max Phase: Preclinical
Molecular Formula: C21H19NO2
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1coc2cc3c(cc12)CCC3)N1CCc2ccccc21
Standard InChI: InChI=1S/C21H19NO2/c23-21(22-9-8-14-4-1-2-7-19(14)22)12-17-13-24-20-11-16-6-3-5-15(16)10-18(17)20/h1-2,4,7,10-11,13H,3,5-6,8-9,12H2
Standard InChI Key: VQPSSKUHARHATC-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: 317.39 | Molecular Weight (Monoisotopic): 317.1416 | AlogP: 4.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.45 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.88 |
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):