| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA508196
Max Phase: Preclinical
Molecular Formula: C21H13ClN4O2S
Molecular Weight: 420.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C#N)c1
Standard InChI: InChI=1S/C21H13ClN4O2S/c1-28-21(27)13-3-2-4-15(9-13)29-20-17(11-24)18(16(10-23)19(25)26-20)12-5-7-14(22)8-6-12/h2-9H,1H3,(H2,25,26)
Standard InChI Key: ZPLLACAWHOCGKY-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 |
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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: 420.88 | Molecular Weight (Monoisotopic): 420.0448 | AlogP: 4.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.25 |
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):