| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215683
Max Phase: Preclinical
Molecular Formula: C21H25N3O
Molecular Weight: 335.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1Nc2ccccc2N1CC(=O)N1CCCc2ccccc21
Standard InChI: InChI=1S/C21H25N3O/c1-2-8-20-22-17-11-4-6-13-19(17)24(20)15-21(25)23-14-7-10-16-9-3-5-12-18(16)23/h3-6,9,11-13,20,22H,2,7-8,10,14-15H2,1H3/t20-/m1/s1
Standard InChI Key: ZQTVSZMMLBCJCC-HXUWFJFHSA-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: 335.45 | Molecular Weight (Monoisotopic): 335.1998 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.86 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.92 | Np Likeness Score: -0.78 |
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):