| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA486229
Max Phase: Preclinical
Molecular Formula: C21H13ClN4O2S
Molecular Weight: 420.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C21H13ClN4O2S/c22-13-2-1-3-14(9-13)29-21-16(11-24)19(15(10-23)20(25)26-21)12-4-5-17-18(8-12)28-7-6-27-17/h1-5,8-9H,6-7H2,(H2,25,26)
Standard InChI Key: NSGUGVWEAVQJIS-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: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.95 | 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: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | 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):