| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386726
Max Phase: Preclinical
Molecular Formula: C15H12ClF5N6O2
Molecular Weight: 438.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
Standard InChI: InChI=1S/C15H12ClF5N6O2/c1-14(15(20,21)5-29-13(22)25-14)10-7(17)2-3-8(23-10)24-11(28)9-6(16)4-27(26-9)12(18)19/h2-4,12H,5H2,1H3,(H2,22,25)(H,23,24,28)/t14-/m1/s1
Standard InChI Key: PUANGZKWYIUWGX-CQSZACIVSA-N
Associated Targets(Human)
Beta-secretase (BACE) 58 Activities
Beta secretase 2 1716 Activities
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Beta-secretase 1 15641 Activities
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Amyloid-beta A4 protein 8510 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.74 | Molecular Weight (Monoisotopic): 438.0630 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 4.99 | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.21 |
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):