| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA201484
Max Phase: Preclinical
Molecular Formula: C21H14N4O2S
Molecular Weight: 386.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Standard InChI: InChI=1S/C21H14N4O2S/c1-27-21(26)14-8-5-9-15(10-14)28-20-17(12-23)18(13-6-3-2-4-7-13)16(11-22)19(24)25-20/h2-10H,1H3,(H2,24,25)
Standard InChI Key: JXEQOXBYKKMCSA-UHFFFAOYSA-N
Associated Targets(Human)
Prion protein 409 Activities
Associated Targets(non-human)
Prion protein 315 Activities
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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: 386.44 | Molecular Weight (Monoisotopic): 386.0837 | AlogP: 4.01 | #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: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.10 |
References
| 1. Reddy TR, Mutter R, Heal W, Guo K, Gillet VJ, Pratt S, Chen B.. (2006) Library design, synthesis, and screening: pyridine dicarbonitriles as potential prion disease therapeutics., 49 (2): [PMID:16420046] [10.1021/jm050610f] |
Source
Source(1):