| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3915097
Max Phase: Preclinical
Molecular Formula: C15H18FN3O4S
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCCC2)C(=N)N1
Standard InChI: InChI=1S/C15H18FN3O4S/c1-14(11-8-10(19(20)21)4-5-12(11)16)9-24(22,23)15(13(17)18-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18)/t14-/m0/s1
Standard InChI Key: AMKVFRZWMZCNRI-AWEZNQCLSA-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: 355.39 | Molecular Weight (Monoisotopic): 355.1002 | AlogP: 2.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 1.89 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.93 |
References
| 1. (2015) 2-spiro-substituted iminothiazines and their mono-and dioxides as bace inhibitors, compositions and their use, |
Source
Source(1):