| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218996
Max Phase: Preclinical
Molecular Formula: C19H23N3O3
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCCCC1
Standard InChI: InChI=1S/C19H23N3O3/c23-16(21-11-4-1-5-12-21)13-22-17(24)19(20-18(22)25)10-6-8-14-7-2-3-9-15(14)19/h2-3,7,9H,1,4-6,8,10-13H2,(H,20,25)/t19-/m1/s1
Standard InChI Key: NBXSXZQFQHXXQB-LJQANCHMSA-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: 341.41 | Molecular Weight (Monoisotopic): 341.1739 | AlogP: 1.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.30 |
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):