| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3966486
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O3S
Molecular Weight: 343.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cc(N)ccc2Cl)CS(=O)(=O)[C@@]2(CCOC2)C(=N)N1
Standard InChI: InChI=1S/C14H18ClN3O3S/c1-13(10-6-9(16)2-3-11(10)15)8-22(19,20)14(12(17)18-13)4-5-21-7-14/h2-3,6H,4-5,7-8,16H2,1H3,(H2,17,18)/t13-,14+/m0/s1
Standard InChI Key: IDSDTWJEZXHWKO-UONOGXRCSA-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: 343.84 | Molecular Weight (Monoisotopic): 343.0757 | AlogP: 1.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 105.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.92 | CX LogP: 0.12 | CX LogD: 0.00 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.43 |
References
| 1. (2015) 2-spiro-substituted iminothiazines and their mono-and dioxides as bace inhibitors, compositions and their use, |
Source
Source(1):