| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215372
Max Phase: Preclinical
Molecular Formula: C17H27N3OS
Molecular Weight: 321.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCN1CC(=O)N[C@@H]1S[C@H]2CCCC[C@@H]2[C@H]1C#N
Standard InChI: InChI=1S/C17H27N3OS/c1-12-6-4-5-9-20(12)11-16(21)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h12-15,17H,2-9,11H2,1H3,(H,19,21)/t12-,13-,14-,15+,17-/m1/s1
Standard InChI Key: WCVCJZNMJLWOKE-WVCIDPQESA-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: 321.49 | Molecular Weight (Monoisotopic): 321.1875 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 7.36 | CX LogP: 2.26 | CX LogD: 1.98 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.71 |
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):