| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4202679
Max Phase: Preclinical
Molecular Formula: C22H21NO3
Molecular Weight: 347.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCc2ccccc2C1)C(=O)O[C@@H]1C=CCc2ccccc21
Standard InChI: InChI=1S/C22H21NO3/c24-21(23-18-13-12-15-6-1-2-8-17(15)14-18)22(25)26-20-11-5-9-16-7-3-4-10-19(16)20/h1-8,10-11,18,20H,9,12-14H2,(H,23,24)/t18-,20-/m1/s1
Standard InChI Key: GYHSIJWXFGNFEA-UYAOXDASSA-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: 347.41 | Molecular Weight (Monoisotopic): 347.1521 | AlogP: 3.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 0.15 |
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):