| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386721
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N6O2
Molecular Weight: 452.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C1(F)F
Standard InChI: InChI=1S/C19H16ClF3N6O2/c1-17(2)19(22,23)18(3,29-16(25)31-17)14-11(21)4-5-12(27-14)28-15(30)13-10(20)6-9(7-24)8-26-13/h4-6,8H,1-3H3,(H2,25,29)(H,27,28,30)/t18-/m1/s1
Standard InChI Key: VZKPBWICQCZMIB-GOSISDBHSA-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: 452.82 | Molecular Weight (Monoisotopic): 452.0975 | AlogP: 3.37 | #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: 12.68 | CX Basic pKa: 4.93 | CX LogP: 3.77 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
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):