| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3912220
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(c2cccc(Nc3cccc4oc(C5CC5)nc34)c2)COCC(N)=N1
Standard InChI: InChI=1S/C21H22N4O2/c1-21(12-26-11-18(22)25-21)14-4-2-5-15(10-14)23-16-6-3-7-17-19(16)24-20(27-17)13-8-9-13/h2-7,10,13,23H,8-9,11-12H2,1H3,(H2,22,25)
Standard InChI Key: QPTMIQYCEQIDKW-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: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.67 | 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: 2.67 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.54 |
References
| 1. (2016) 1,4 oxazines as BACE1 and/or BACE2 inhibitors, |
Source
Source(1):