| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA203034
Max Phase: Preclinical
Molecular Formula: C19H12N4OS
Molecular Weight: 344.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(Sc2cccc(O)c2)c(C#N)c1-c1ccccc1
Standard InChI: InChI=1S/C19H12N4OS/c20-10-15-17(12-5-2-1-3-6-12)16(11-21)19(23-18(15)22)25-14-8-4-7-13(24)9-14/h1-9,24H,(H2,22,23)
Standard InChI Key: CVVFFMGNYDGKHL-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 |
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Properties
| Molecular Weight: 344.40 | Molecular Weight (Monoisotopic): 344.0732 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.87 |
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):