| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3923980
Max Phase: Preclinical
Molecular Formula: C16H22FN3O2S
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1
Standard InChI: InChI=1S/C16H22FN3O2S/c1-15(12-9-11(18)5-6-13(12)17)10-23(21,22)16(14(19)20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10,18H2,1H3,(H2,19,20)/t15-/m0/s1
Standard InChI Key: WWGYWODVFGIRNA-HNNXBMFYSA-N
Associated Targets(Human)
Beta secretase 2 1716 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: 339.44 | Molecular Weight (Monoisotopic): 339.1417 | AlogP: 2.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.51 | CX LogP: 1.56 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.50 |
References
| 1. (2015) 2-spiro-substituted iminothiazines and their mono-and dioxides as bace inhibitors, compositions and their use, |
Source
Source(1):