| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1631205
Max Phase: Preclinical
Molecular Formula: C18H25N3OS
Molecular Weight: 331.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCCC2
Standard InChI: InChI=1S/C18H25N3OS/c1-13-7-5-6-10-21(13)12-17(22)20-18-15(11-19)14-8-3-2-4-9-16(14)23-18/h13H,2-10,12H2,1H3,(H,20,22)
Standard InChI Key: MWWNFBMMPFQKBZ-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: 331.49 | Molecular Weight (Monoisotopic): 331.1718 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 6.76 | CX LogP: 4.20 | CX LogD: 4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -2.44 |
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):