| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4440849
Max Phase: Preclinical
Molecular Formula: C20H19F2N5O3S
Molecular Weight: 447.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
Standard InChI: InChI=1S/C20H19F2N5O3S/c1-4-7-30-18-11-24-17(10-25-18)16(22)9-13-5-6-15(21)14(8-13)20(2)12-31(28,29)27(3)19(23)26-20/h1,5-6,8-11H,7,12H2,2-3H3,(H2,23,26)/b16-9-/t20-/m0/s1
Standard InChI Key: WIQPRGHWWVQNAA-CPYXBQISSA-N
Associated Targets(Human)
Beta secretase 2 1716 Activities
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cathepsin D 3201 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Unknown | 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 |
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Properties
| Molecular Weight: 447.47 | Molecular Weight (Monoisotopic): 447.1177 | AlogP: 1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.66 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.98 |
References
| 1. Hsiao CC, Rombouts F, Gijsen HJM.. (2019) New evolutions in the BACE1 inhibitor field from 2014 to 2018., 29 (6): [PMID:30709653] [10.1016/j.bmcl.2018.12.049] |
Source
Source(1):