| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA452518
Max Phase: Preclinical
Molecular Formula: C23H16N4O4S
Molecular Weight: 444.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)cc1
Standard InChI: InChI=1S/C23H16N4O4S/c1-29-23(28)13-2-5-15(6-3-13)32-22-17(12-25)20(16(11-24)21(26)27-22)14-4-7-18-19(10-14)31-9-8-30-18/h2-7,10H,8-9H2,1H3,(H2,26,27)
Standard InChI Key: LIAHSSJTRVKGEA-UHFFFAOYSA-N
Associated Targets(Human)
Prion protein 409 Activities
Associated Targets(non-human)
Prion protein 315 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 444.47 | Molecular Weight (Monoisotopic): 444.0892 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.25 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.97 |
References
| 1. Guo K, Mutter R, Heal W, Reddy TR, Cope H, Pratt S, Thompson MJ, Chen B.. (2008) Synthesis and evaluation of a focused library of pyridine dicarbonitriles against prion disease., 43 (1): [PMID:17475368] [10.1016/j.ejmech.2007.02.018] |
Source
Source(1):