| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3954950
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cnc2c(Nc3cccc(C4(C)COCC(N)=N4)c3)cccc2c1
Standard InChI: InChI=1S/C21H22N4O2/c1-21(13-27-12-19(22)25-21)15-6-4-7-16(10-15)24-18-8-3-5-14-9-17(26-2)11-23-20(14)18/h3-11,24H,12-13H2,1-2H3,(H2,22,25)
Standard InChI Key: IGUZINVHWNCBIH-UHFFFAOYSA-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: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 3.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.76 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 2.42 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.48 |
References
| 1. (2016) 1,4 oxazines as BACE1 and/or BACE2 inhibitors, |
Source
Source(1):