| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA508728
Max Phase: Preclinical
Molecular Formula: C17H10N4O2S
Molecular Weight: 334.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccco1
Standard InChI: InChI=1S/C17H10N4O2S/c18-8-12-15(14-2-1-7-23-14)13(9-19)17(21-16(12)20)24-11-5-3-10(22)4-6-11/h1-7,22H,(H2,20,21)
Standard InChI Key: NNQOJENGTSQHGK-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: 334.36 | Molecular Weight (Monoisotopic): 334.0524 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.20 |
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):