| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526561
Max Phase: Preclinical
Molecular Formula: C26H25F2N3O2S
Molecular Weight: 481.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cnc(OC)c3c2C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)C3)cc1
Standard InChI: InChI=1S/C26H25F2N3O2S/c1-32-19-6-3-15(4-7-19)9-16-13-30-24(33-2)21-12-26(22-8-5-18(27)11-23(22)28)17(10-20(16)21)14-34-25(29)31-26/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H2,29,31)/t17-,26-/m0/s1
Standard InChI Key: XFIBJZIUSNOOSS-QLXKLKPCSA-N
Associated Targets(Human)
Beta secretase 2 1716 Activities
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 481.57 | Molecular Weight (Monoisotopic): 481.1636 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 5.67 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.21 |
References
| 1. Blass BE.. (2019) Tricyclic Inhibitors of β-Secretase and Their Methods of Use for the Treatment of Alzheimer's Disease., 10 (1): [PMID:30655936] [10.1021/acsmedchemlett.8b00545] |
Source
Source(1):