| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386722
Max Phase: Preclinical
Molecular Formula: C20H19F3N6O3
Molecular Weight: 448.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)OCC1(F)F
Standard InChI: InChI=1S/C20H19F3N6O3/c1-11-7-12(8-24)9-26-15(11)17(30)28-14-4-3-13(21)16(27-14)19(5-6-31-2)20(22,23)10-32-18(25)29-19/h3-4,7,9H,5-6,10H2,1-2H3,(H2,25,29)(H,27,28,30)/t19-/m1/s1
Standard InChI Key: PSPGXNMAHYIESQ-LJQANCHMSA-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 |
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Beta-secretase 1 15641 Activities
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Amyloid-beta A4 protein 8510 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 448.41 | Molecular Weight (Monoisotopic): 448.1471 | AlogP: 2.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 4.87 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -0.97 |
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):