| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1631120
Max Phase: Preclinical
Molecular Formula: C23H20N2O
Molecular Weight: 340.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccn1)C1CC2c3ccccc3C1c1ccccc12
Standard InChI: InChI=1S/C23H20N2O/c26-23(25-14-15-7-5-6-12-24-15)21-13-20-16-8-1-3-10-18(16)22(21)19-11-4-2-9-17(19)20/h1-12,20-22H,13-14H2,(H,25,26)
Standard InChI Key: LHGLKAYILWQCCQ-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: 340.43 | Molecular Weight (Monoisotopic): 340.1576 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 4.14 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.85 |
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):