| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549145
Max Phase: Preclinical
Molecular Formula: C27H27F2N3OS
Molecular Weight: 479.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(Cc2c(C)cccc2C)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
Standard InChI: InChI=1S/C27H27F2N3OS/c1-15-5-4-6-16(2)20(15)9-17-13-31-25(33-3)22-12-27(23-8-7-19(28)11-24(23)29)18(10-21(17)22)14-34-26(30)32-27/h4-8,11,13,18H,9-10,12,14H2,1-3H3,(H2,30,32)/t18-,27-/m0/s1
Standard InChI Key: WVRKURQZXYBXNI-MYUZEXMDSA-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: 479.60 | Molecular Weight (Monoisotopic): 479.1843 | AlogP: 5.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 6.85 | CX LogD: 6.17 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.22 |
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):