| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3938419
Max Phase: Preclinical
Molecular Formula: C14H18FN3O2S
Molecular Weight: 311.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCC2)C(=N)N1
Standard InChI: InChI=1S/C14H18FN3O2S/c1-13(10-7-9(16)3-4-11(10)15)8-21(19,20)14(5-2-6-14)12(17)18-13/h3-4,7H,2,5-6,8,16H2,1H3,(H2,17,18)/t13-/m0/s1
Standard InChI Key: TXHYXJVVXMUHIJ-ZDUSSCGKSA-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: 311.38 | Molecular Weight (Monoisotopic): 311.1104 | AlogP: 1.54 | #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: 0.67 | CX LogD: 0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.48 |
References
| 1. (2015) 2-spiro-substituted iminothiazines and their mono-and dioxides as bace inhibitors, compositions and their use, |
Source
Source(1):