| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386725
Max Phase: Preclinical
Molecular Formula: C17H16F5N7O3
Molecular Weight: 461.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(c2nc(NC(=O)c3ncc(OCC(F)F)nc3N)ccc2F)N=C(N)OCC1(F)F
Standard InChI: InChI=1S/C17H16F5N7O3/c1-16(17(21,22)6-32-15(24)29-16)12-7(18)2-3-9(26-12)27-14(30)11-13(23)28-10(4-25-11)31-5-8(19)20/h2-4,8H,5-6H2,1H3,(H2,23,28)(H2,24,29)(H,26,27,30)/t16-/m1/s1
Standard InChI Key: FKUWIXCLOXGDMB-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: 461.35 | Molecular Weight (Monoisotopic): 461.1235 | AlogP: 1.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.63 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 4.99 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.93 |
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):