| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205700
Max Phase: Preclinical
Molecular Formula: C20H22N2O
Molecular Weight: 306.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CNc2ccccc21)NC1CCc2ccccc2C1
Standard InChI: InChI=1S/C20H22N2O/c23-20(12-16-13-21-19-8-4-3-7-18(16)19)22-17-10-9-14-5-1-2-6-15(14)11-17/h1-8,16-17,21H,9-13H2,(H,22,23)
Standard InChI Key: DOROOKBHTQNRLG-UHFFFAOYSA-N
Associated Targets(non-human)
Major prion protein 73 Activities
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: 306.41 | Molecular Weight (Monoisotopic): 306.1732 | AlogP: 3.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.97 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.39 |
References
| 1. Pagadala NS, Bjorndahl TC, Joyce M, Wishart DS, Syed K, Landi A.. (2017) The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells., 25 (20): [PMID:28951092] [10.1016/j.bmc.2017.09.024] |
Source
Source(1):