| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386719
Max Phase: Preclinical
Molecular Formula: C17H13F3N6O2
Molecular Weight: 390.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
Standard InChI: InChI=1S/C17H13F3N6O2/c1-16(17(19,20)8-28-15(22)26-16)13-10(18)3-5-12(24-13)25-14(27)11-4-2-9(6-21)7-23-11/h2-5,7H,8H2,1H3,(H2,22,26)(H,24,25,27)/t16-/m1/s1
Standard InChI Key: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Associated Targets(Human)
Beta-secretase (BACE) 58 Activities
Beta secretase 2 1716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Amyloid-beta A4 protein 8510 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: 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: 390.33 | Molecular Weight (Monoisotopic): 390.1052 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 4.99 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -1.31 |
References
| 1. Rosse G.. (2013) Dihydrooxazines As Inhibitors of BACE-1 or BACE-2., 4 (5): [PMID:24900690] [10.1021/ml400104f] |
| 2. (2015) Oxazine derivatives and their use in the treatment of disease, |
Source
Source(2):