| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4203184
Max Phase: Preclinical
Molecular Formula: C21H21NO2
Molecular Weight: 319.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCc2ccccc21)[C@H]1COc2cc3c(cc21)CCC3
Standard InChI: InChI=1S/C21H21NO2/c23-20(12-22-9-8-14-4-1-2-7-19(14)22)18-13-24-21-11-16-6-3-5-15(16)10-17(18)21/h1-2,4,7,10-11,18H,3,5-6,8-9,12-13H2/t18-/m0/s1
Standard InChI Key: XSIKQGAFEACGMO-SFHVURJKSA-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: 319.40 | Molecular Weight (Monoisotopic): 319.1572 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.13 |
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):