| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1631122
Max Phase: Preclinical
Molecular Formula: C17H22N4O2S
Molecular Weight: 346.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
Standard InChI: InChI=1S/C17H22N4O2S/c1-4-9-18-16(23)20-15(22)11-24-17-19-13-7-5-6-8-14(13)21(17)10-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,18,20,22,23)
Standard InChI Key: SIDZMFRWDKJQRJ-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: 346.46 | Molecular Weight (Monoisotopic): 346.1463 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 3.79 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -2.43 |
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):