| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA223854
Max Phase: Preclinical
Molecular Formula: C25H17N3O2
Molecular Weight: 391.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1oc(-c2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C25H17N3O2/c29-23(21-16-15-17-9-7-8-14-20(17)26-21)28-25-22(18-10-3-1-4-11-18)27-24(30-25)19-12-5-2-6-13-19/h1-16H,(H,28,29)
Standard InChI Key: OVQBURFQBODXME-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 |
|---|
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: 391.43 | Molecular Weight (Monoisotopic): 391.1321 | AlogP: 5.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.11 |
References
| 1. Heal W, Thompson MJ, Mutter R, Cope H, Louth JC, Chen B.. (2007) Library synthesis and screening: 2,4-diphenylthiazoles and 2,4-diphenyloxazoles as potential novel prion disease therapeutics., 50 (6): [PMID:17305326] [10.1021/jm0612719] |
Source
Source(1):